15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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

C102H66B2N6S2 — CID 164932489

IUPAC15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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
SMILESc1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cc(N(c6ccccc6)c6cccc7c6sc6ccccc67)cc2c43)N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)cc3c2B5c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C102H66B2N6S2/c1-8-33-67(34-9-1)76-49-30-50-77(68-35-10-2-11-36-68)100(76)110-87-56-27-25-54-83(87)104-85-65-84-90(66-91(85)109(73-45-20-7-21-46-73)94-63-75(64-95(110)99(94)104)106(70-39-14-4-15-40-70)89-58-32-52-81-79-48-23-29-60-97(79)112-102(81)89)108(72-43-18-6-19-44-72)93-62-74(61-92-98(93)103(84)82-53-24-26-55-86(82)107(92)71-41-16-5-17-42-71)105(69-37-12-3-13-38-69)88-57-31-51-80-78-47-22-28-59-96(78)111-101(80)88/h1-66H
InChIKeyLSYYRSYTDROCAH-UHFFFAOYSA-N
MW1461.45 g/mol
LogP24.86
Rot. Bonds12

About 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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

15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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 (PubChem CID 164932489) has the molecular formula C102H66B2N6S2 and a molecular weight of 1461.45 g/mol. Its IUPAC name is 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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.

Molecular Properties

Compound Name15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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
PubChem CID164932489
Molecular FormulaC102H66B2N6S2
Molecular Weight1461.45 g/mol
Exact Mass1460.50
IUPAC Name15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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
SMILESc1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cc(N(c6ccccc6)c6cccc7c6sc6ccccc67)cc2c43)N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)cc3c2B5c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C102H66B2N6S2/c1-8-33-67(34-9-1)76-49-30-50-77(68-35-10-2-11-36-68)100(76)110-87-56-27-25-54-83(87)104-85-65-84-90(66-91(85)109(73-45-20-7-21-46-73)94-63-75(64-95(110)99(94)104)106(70-39-14-4-15-40-70)89-58-32-52-81-79-48-23-29-60-97(79)112-102(81)89)108(72-43-18-6-19-44-72)93-62-74(61-92-98(93)103(84)82-53-24-26-55-86(82)107(92)71-41-16-5-17-42-71)105(69-37-12-3-13-38-69)88-57-31-51-80-78-47-22-28-59-96(78)111-101(80)88/h1-66H
InChIKeyLSYYRSYTDROCAH-UHFFFAOYSA-N
XLogP24.86
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001461.45
LogP ≤ 524.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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 with MolForge

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Related Compounds

25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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 164932393
12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-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 164932199
12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12,18,22,28-tetraza-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 164932329
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-12,18,22,28-tetraza-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 164732946
15-N,25-N-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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 164932488
22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 165009804
15-N,18-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-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 164932352
18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-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 164932340
15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164932214
15-N-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,25-N,25-N,12-tetraphenyl-22-(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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164932105
18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-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 164953793
15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-12,18,22,28-tetraza-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 166011322

Frequently Asked Questions

What is the IUPAC name of 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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?
The IUPAC name of 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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 164932489) is 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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.
What is the SMILES notation for 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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?
The canonical SMILES for 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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 is c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cc(N(c6ccccc6)c6cccc7c6sc6ccccc67)cc2c43)N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)cc3c2B5c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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?
The InChIKey is LSYYRSYTDROCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H66B2N6S2/c1-8-33-67(34-9-1)76-49-30-50-77(68-35-10-2-11-36-68)100(76)110-87-56-27-25-54-83(87)104-85-65-84-90(66-91(85)109(73-45-20-7-21-46-73)94-63-75(64-95(110)99(94)104)106(70-39-14-4-15-40-70)89-58-32-52-81-79-48-23-29-60-97(79)112-102(81)89)108(72-43-18-6-19-44-72)93-62-74(61-92-98(93)103(84)82-53-24-26-55-86(82)107(92)71-41-16-5-17-42-71)105(69-37-12-3-13-38-69)88-57-31-51-80-78-47-22-28-59-96(78)111-101(80)88/h1-66H.
What are the key properties of 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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?
15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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 has a molecular weight of 1461.45 g/mol, XLogP of 24.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N,25-N-di(dibenzothiophen-4-yl)-12-(2,6-diphenylphenyl)-15-N,25-N,18,22,28-pentakis-phenyl-12,18,22,28-tetraza-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 is sourced from PubChem (CID 164932489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).