22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C110H84B2N4OS — CID 164833115

IUPAC22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc(c32)S4)cc1
InChIInChI=1S/C110H84B2N4OS/c1-109(2,3)81-59-51-79(52-60-81)90-43-30-44-91(80-53-61-82(62-54-80)110(4,5)6)108(90)116-99-72-104-95(112-93-46-25-29-50-102(93)117-103-69-87(70-105(118-104)107(103)112)114(85-65-57-76(58-66-85)74-33-14-8-15-34-74)97-48-27-23-42-89(97)78-37-18-10-19-38-78)71-94(99)111-92-45-24-28-49-98(92)115(83-39-20-11-21-40-83)100-67-86(68-101(116)106(100)111)113(84-63-55-75(56-64-84)73-31-12-7-13-32-73)96-47-26-22-41-88(96)77-35-16-9-17-36-77/h7-72H,1-6H3
InChIKeyPGKQPVBHXZQXSX-UHFFFAOYSA-N
MW1531.60 g/mol
LogP26.39
Rot. Bonds14

About 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164833115) has the molecular formula C110H84B2N4OS and a molecular weight of 1531.60 g/mol. Its IUPAC name is 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID164833115
Molecular FormulaC110H84B2N4OS
Molecular Weight1531.60 g/mol
Exact Mass1530.66
IUPAC Name22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc(c32)S4)cc1
InChIInChI=1S/C110H84B2N4OS/c1-109(2,3)81-59-51-79(52-60-81)90-43-30-44-91(80-53-61-82(62-54-80)110(4,5)6)108(90)116-99-72-104-95(112-93-46-25-29-50-102(93)117-103-69-87(70-105(118-104)107(103)112)114(85-65-57-76(58-66-85)74-33-14-8-15-34-74)97-48-27-23-42-89(97)78-37-18-10-19-38-78)71-94(99)111-92-45-24-28-49-98(92)115(83-39-20-11-21-40-83)100-67-86(68-101(116)106(100)111)113(84-63-55-75(56-64-84)73-31-12-7-13-32-73)96-47-26-22-41-88(96)77-35-16-9-17-36-77/h7-72H,1-6H3
InChIKeyPGKQPVBHXZQXSX-UHFFFAOYSA-N
XLogP26.39
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001531.60
LogP ≤ 526.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine with MolForge

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Related Compounds

22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164833093
22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(3-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-[2,6-bis(4-tert-butylphenyl)phenyl]-15-N,15-N,28-triphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167669671
18-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,25-N,28-triphenyl-15-N,18-bis(2-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167570678
22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,25-N,28-triphenyl-22-(2-phenylphenyl)-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167575982
22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164832856
22-[2,6-bis(4-tert-butylphenyl)phenyl]-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2-methyl-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167604863
22-[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,28-triphenyl-25-N-(2-phenylphenyl)-25-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2,6-diphenylphenyl)-15-N,15-N,28-triphenyl-25-N-(2-phenylphenyl)-25-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,28-triphenyl-25-N,22-bis(2-phenylphenyl)-25-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167583980
22-[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2-carbazol-9-yl-6-phenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-22-(2-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167665413
15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164937875
15-N-[2-(4-tert-butylphenyl)phenyl]-18,22-bis(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164937914
18-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,15-N,25-N,25-N-tetrakis(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-[2,6-bis(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,28-tetraphenyl-25-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167674443
22-[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,12,28-tetraphenyl-22-(2-phenylphenyl)-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167568358

Frequently Asked Questions

What is the IUPAC name of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The IUPAC name of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164833115) is 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.
What is the SMILES notation for 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The canonical SMILES for 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc(c32)S4)cc1.
What is the InChIKey of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The InChIKey is PGKQPVBHXZQXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H84B2N4OS/c1-109(2,3)81-59-51-79(52-60-81)90-43-30-44-91(80-53-61-82(62-54-80)110(4,5)6)108(90)116-99-72-104-95(112-93-46-25-29-50-102(93)117-103-69-87(70-105(118-104)107(103)112)114(85-65-57-76(58-66-85)74-33-14-8-15-34-74)97-48-27-23-42-89(97)78-37-18-10-19-38-78)71-94(99)111-92-45-24-28-49-98(92)115(83-39-20-11-21-40-83)100-67-86(68-101(116)106(100)111)113(84-63-55-75(56-64-84)73-31-12-7-13-32-73)96-47-26-22-41-88(96)77-35-16-9-17-36-77/h7-72H,1-6H3.
What are the key properties of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1531.60 g/mol, XLogP of 26.39, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164833115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).