15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C90H60B2N4O2 — CID 164802412

IUPAC15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESc1ccc(-c2cc(-c3ccccc3)c(-c3c4c(cc5c3Oc3cc(N(c6ccccc6)c6ccccc6)cc6c3B5c3ccccc3N6c3ccccc3)B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc(c53)O4)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C90H60B2N4O2/c1-10-32-61(33-11-1)64-54-73(62-34-12-2-13-35-62)85(74(55-64)63-36-14-3-15-37-63)86-89-77(91-75-50-28-30-52-79(75)95(69-46-24-8-25-47-69)81-56-71(58-83(97-89)87(81)91)93(65-38-16-4-17-39-65)66-40-18-5-19-41-66)60-78-90(86)98-84-59-72(94(67-42-20-6-21-43-67)68-44-22-7-23-45-68)57-82-88(84)92(78)76-51-29-31-53-80(76)96(82)70-48-26-9-27-49-70/h1-60H
InChIKeyJOVVATKMKQXYLW-UHFFFAOYSA-N
MW1251.12 g/mol
LogP20.10
Rot. Bonds12

About 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164802412) has the molecular formula C90H60B2N4O2 and a molecular weight of 1251.12 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID164802412
Molecular FormulaC90H60B2N4O2
Molecular Weight1251.12 g/mol
Exact Mass1250.49
IUPAC Name15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESc1ccc(-c2cc(-c3ccccc3)c(-c3c4c(cc5c3Oc3cc(N(c6ccccc6)c6ccccc6)cc6c3B5c3ccccc3N6c3ccccc3)B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc(c53)O4)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C90H60B2N4O2/c1-10-32-61(33-11-1)64-54-73(62-34-12-2-13-35-62)85(74(55-64)63-36-14-3-15-37-63)86-89-77(91-75-50-28-30-52-79(75)95(69-46-24-8-25-47-69)81-56-71(58-83(97-89)87(81)91)93(65-38-16-4-17-39-65)66-40-18-5-19-41-66)60-78-90(86)98-84-59-72(94(67-42-20-6-21-43-67)68-44-22-7-23-45-68)57-82-88(84)92(78)76-51-29-31-53-80(76)96(82)70-48-26-9-27-49-70/h1-60H
InChIKeyJOVVATKMKQXYLW-UHFFFAOYSA-N
XLogP20.10
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.12
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine with MolForge

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Related Compounds

15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164802365
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
5-N,5-N,17-N,17-N,10,12,22-heptakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine
CID 140849207
22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,18,28-hexakis-phenyl-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),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162704602
15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-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 162496409
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
CID 163580524
15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine
CID 163696611
15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732866
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,22-pentakis-phenyl-12,28-dioxa-18,22-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732816
N,N,5,11,14,22-hexakis-phenyl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine
CID 156677104
9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine
CID 163734132
15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-tetraphenyl-12,28-dioxa-18,22-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732882

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The IUPAC name of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164802412) is 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.
What is the SMILES notation for 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The canonical SMILES for 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cc(-c3ccccc3)c(-c3c4c(cc5c3Oc3cc(N(c6ccccc6)c6ccccc6)cc6c3B5c3ccccc3N6c3ccccc3)B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc(c53)O4)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The InChIKey is JOVVATKMKQXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60B2N4O2/c1-10-32-61(33-11-1)64-54-73(62-34-12-2-13-35-62)85(74(55-64)63-36-14-3-15-37-63)86-89-77(91-75-50-28-30-52-79(75)95(69-46-24-8-25-47-69)81-56-71(58-83(97-89)87(81)91)93(65-38-16-4-17-39-65)66-40-18-5-19-41-66)60-78-90(86)98-84-59-72(94(67-42-20-6-21-43-67)68-44-22-7-23-45-68)57-82-88(84)92(78)76-51-29-31-53-80(76)96(82)70-48-26-9-27-49-70/h1-60H.
What are the key properties of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1251.12 g/mol, XLogP of 20.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(2,4,6-triphenylphenyl)-18,22-dioxa-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164802412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).