15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine

C92H71B2N5S — CID 164732983

IUPAC15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine

SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1

InChIInChI=1S/C92H71B2N5S/c1-91(2,3)62-48-50-78-72(52-62)73-53-63(92(4,5)6)49-51-79(73)98(78)69-56-85-89-87(57-69)100-86-59-82-76(58-77(86)94(89)75-45-26-28-47-81(75)97(85)67-40-23-12-24-41-67)93-74-44-25-27-46-80(74)96(66-38-21-11-22-39-66)83-54-68(95(64-34-17-9-18-35-64)65-36-19-10-20-37-65)55-84(88(83)93)99(82)90-70(60-30-13-7-14-31-60)42-29-43-71(90)61-32-15-8-16-33-61/h7-59H,1-6H3

InChIKeyHSDMFNPSPQABTQ-UHFFFAOYSA-N

MW1300.31 g/mol

LogP21.03

Rot. Bonds9

About 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine

15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine (PubChem CID 164732983) has the molecular formula C92H71B2N5S and a molecular weight of 1300.31 g/mol. Its IUPAC name is 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine.

Molecular Properties

Compound Name	15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine
PubChem CID	164732983
Molecular Formula	C92H71B2N5S
Molecular Weight	1300.31 g/mol
Exact Mass	1299.56
IUPAC Name	15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine
SMILES	CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1
InChI	InChI=1S/C92H71B2N5S/c1-91(2,3)62-48-50-78-72(52-62)73-53-63(92(4,5)6)49-51-79(73)98(78)69-56-85-89-87(57-69)100-86-59-82-76(58-77(86)94(89)75-45-26-28-47-81(75)97(85)67-40-23-12-24-41-67)93-74-44-25-27-46-80(74)96(66-38-21-11-22-39-66)83-54-68(95(64-34-17-9-18-35-64)65-36-19-10-20-37-65)55-84(88(83)93)99(82)90-70(60-30-13-7-14-31-60)42-29-43-71(90)61-32-15-8-16-33-61/h7-59H,1-6H3
InChIKey	HSDMFNPSPQABTQ-UHFFFAOYSA-N
XLogP	21.03
TPSA	17.89 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1300.31
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine?

The IUPAC name of 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine (CID 164732983) is 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine.

What is the SMILES notation for 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine?

The canonical SMILES for 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine?

The InChIKey is HSDMFNPSPQABTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H71B2N5S/c1-91(2,3)62-48-50-78-72(52-62)73-53-63(92(4,5)6)49-51-79(73)98(78)69-56-85-89-87(57-69)100-86-59-82-76(58-77(86)94(89)75-45-26-28-47-81(75)97(85)67-40-23-12-24-41-67)93-74-44-25-27-46-80(74)96(66-38-21-11-22-39-66)83-54-68(95(64-34-17-9-18-35-64)65-36-19-10-20-37-65)55-84(88(83)93)99(82)90-70(60-30-13-7-14-31-60)42-29-43-71(90)61-32-15-8-16-33-61/h7-59H,1-6H3.

What are the key properties of 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine?

Where does this data come from?

All data for 15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-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-pentadecaen-25-amine is sourced from PubChem (CID 164732983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).