18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene

C117H120B2N6S — CID 174027873

About 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene

18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene (PubChem CID 174027873) has the molecular formula C117H120B2N6S and a molecular weight of 1663.98 g/mol. Its IUPAC name is 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
• PubChem CID: 174027873
• Molecular Formula: C117H120B2N6S
• Molecular Weight: 1663.98 g/mol
• Exact Mass: 1662.95
• IUPAC Name: 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc1N2c1ccc2c(c1)sc1c(CC(C)(C)c3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccc4c(c3)N(c3ccc5c(c3)C(C)(C)c3ccccc3-5)c3cc(C)cc5c3B4c3cccc4c3N5C3(C)CCCCC43C)cccc12
• InChI: InChI=1S/C117H120B2N6S/c1-70-59-97-102-99(61-70)124-104-84(110(10)51-20-26-57-116(110,124)16)35-29-37-91(104)118(102)89-47-43-77(66-95(89)120(97)75-41-45-80-79-32-18-19-34-83(79)109(8,9)86(80)65-75)123-94-50-40-74(64-88(94)113(13)54-23-25-56-115(113,123)15)108(6,7)69-72-31-28-33-82-81-46-42-76(68-101(81)126-106(72)82)121-96-67-78(122-93-49-39-73(107(3,4)5)63-87(93)112(12)53-22-24-55-114(112,122)14)44-48-90(96)119-92-38-30-36-85-105(92)125(100-62-71(2)60-98(121)103(100)119)117(17)58-27-21-52-111(85,117)11/h18-19,28-50,59-68H,20-27,51-58,69H2,1-17H3
• InChIKey: CPZGWDMZXXLEKE-UHFFFAOYSA-N
• XLogP: 26.99
• TPSA: 19.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1663.98
LogP ≤ 5	26.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The IUPAC name of 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene (CID 174027873) is 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc1N2c1ccc2c(c1)sc1c(CC(C)(C)c3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccc4c(c3)N(c3ccc5c(c3)C(C)(C)c3ccccc3-5)c3cc(C)cc5c3B4c3cccc4c3N5C3(C)CCCCC43C)cccc12.

What is the InChIKey of 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The InChIKey is CPZGWDMZXXLEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H120B2N6S/c1-70-59-97-102-99(61-70)124-104-84(110(10)51-20-26-57-116(110,124)16)35-29-37-91(104)118(102)89-47-43-77(66-95(89)120(97)75-41-45-80-79-32-18-19-34-83(79)109(8,9)86(80)65-75)123-94-50-40-74(64-88(94)113(13)54-23-25-56-115(113,123)15)108(6,7)69-72-31-28-33-82-81-46-42-76(68-101(81)126-106(72)82)121-96-67-78(122-93-49-39-73(107(3,4)5)63-87(93)112(12)53-22-24-55-114(112,122)14)44-48-90(96)119-92-38-30-36-85-105(92)125(100-62-71(2)60-98(121)103(100)119)117(17)58-27-21-52-111(85,117)11/h18-19,28-50,59-68H,20-27,51-58,69H2,1-17H3.

What are the key properties of 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene has a molecular weight of 1663.98 g/mol, XLogP of 26.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-[6-[2-[9-[21-(9,9-dimethylfluoren-2-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-2-methylpropyl]dibenzothiophen-3-yl]-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 174027873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).