25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine

C154H124B2N6 — CID 168725457

About 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine

25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine (PubChem CID 168725457) has the molecular formula C154H124B2N6 and a molecular weight of 2080.35 g/mol. Its IUPAC name is 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine.

Molecular Properties

• Compound Name: 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine
• PubChem CID: 168725457
• Molecular Formula: C154H124B2N6
• Molecular Weight: 2080.35 g/mol
• Exact Mass: 2079.01
• IUPAC Name: 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine
• SMILES: Cc1cccc(C)c1-c1ccc(N(c2ccc(-c3c(C)cccc3C)cc2)c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccc(-c4c(C)cccc4C)cc2N3c2cccc(-c3c(C)cccc3C)c2)B2c3ccc(-c4c(C)cccc4C)cc3N(c3cccc(-c4c(C)cccc4C)c3)c3cc(-n4c6ccc(-c7c(C)cccc7C)cc6c6cc(-c7c(C)cccc7C)ccc64)cc(c32)N5c2ccccc2)cc1
• InChI: InChI=1S/C154H124B2N6/c1-93-37-26-38-94(2)144(93)111-65-73-120(74-66-111)157(121-75-67-112(68-76-121)145-95(3)39-27-40-96(145)4)124-87-141-153-143(88-124)162(154-126(109-53-20-17-21-54-109)63-36-64-127(154)110-55-22-18-23-56-110)139-92-138-132(91-133(139)156(153)131-78-70-118(151-107(15)51-33-52-108(151)16)86-137(131)159(141)122-61-34-57-113(81-122)146-97(5)41-28-42-98(146)6)155-130-77-69-117(150-105(13)49-32-50-106(150)14)85-136(130)160(123-62-35-58-114(82-123)147-99(7)43-29-44-100(147)8)142-90-125(89-140(152(142)155)158(138)119-59-24-19-25-60-119)161-134-79-71-115(148-101(9)45-30-46-102(148)10)83-128(134)129-84-116(72-80-135(129)161)149-103(11)47-31-48-104(149)12/h17-92H,1-16H3
• InChIKey: KUUNBPVJQUJLMC-UHFFFAOYSA-N
• XLogP: 38.02
• TPSA: 21.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2080.35
LogP ≤ 5	38.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine?

The IUPAC name of 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine (CID 168725457) is 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine.

What is the SMILES notation for 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine?

The canonical SMILES for 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine is Cc1cccc(C)c1-c1ccc(N(c2ccc(-c3c(C)cccc3C)cc2)c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccc(-c4c(C)cccc4C)cc2N3c2cccc(-c3c(C)cccc3C)c2)B2c3ccc(-c4c(C)cccc4C)cc3N(c3cccc(-c4c(C)cccc4C)c3)c3cc(-n4c6ccc(-c7c(C)cccc7C)cc6c6cc(-c7c(C)cccc7C)ccc64)cc(c32)N5c2ccccc2)cc1.

What is the InChIKey of 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine?

The InChIKey is KUUNBPVJQUJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H124B2N6/c1-93-37-26-38-94(2)144(93)111-65-73-120(74-66-111)157(121-75-67-112(68-76-121)145-95(3)39-27-40-96(145)4)124-87-141-153-143(88-124)162(154-126(109-53-20-17-21-54-109)63-36-64-127(154)110-55-22-18-23-56-110)139-92-138-132(91-133(139)156(153)131-78-70-118(151-107(15)51-33-52-108(151)16)86-137(131)159(141)122-61-34-57-113(81-122)146-97(5)41-28-42-98(146)6)155-130-77-69-117(150-105(13)49-32-50-106(150)14)85-136(130)160(123-62-35-58-114(82-123)147-99(7)43-29-44-100(147)8)142-90-125(89-140(152(142)155)158(138)119-59-24-19-25-60-119)161-134-79-71-115(148-101(9)45-30-46-102(148)10)83-128(134)129-84-116(72-80-135(129)161)149-103(11)47-31-48-104(149)12/h17-92H,1-16H3.

What are the key properties of 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine?

25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine has a molecular weight of 2080.35 g/mol, XLogP of 38.02, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-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(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine is sourced from PubChem (CID 168725457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).