12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole

C130H84BN5S2 — CID 176633726

About 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole

12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 176633726) has the molecular formula C130H84BN5S2 and a molecular weight of 1791.08 g/mol. Its IUPAC name is 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 176633726
• Molecular Formula: C130H84BN5S2
• Molecular Weight: 1791.08 g/mol
• Exact Mass: 1789.63
• IUPAC Name: 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)ccc3B3c4ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4c3c2c2c3ccccc3n3c5ccccc5c4c23)c(-c2ccc3ccc4cccc5ccc2c3c45)c1
• InChI: InChI=1S/C130H84BN5S2/c1-129(2,3)81-67-99(73-27-9-7-10-28-73)120(101(69-81)85-57-51-79-49-47-75-31-25-33-77-53-59-91(85)115(79)113(75)77)135-109-71-83(132-105-41-19-13-35-87(105)93-61-63-95-89-37-17-23-45-111(89)137-127(95)122(93)132)55-65-103(109)131-104-66-56-84(133-106-42-20-14-36-88(106)94-62-64-96-90-38-18-24-46-112(90)138-128(96)123(94)133)72-110(104)136(126-118-98-40-16-22-44-108(98)134-107-43-21-15-39-97(107)117(124(118)134)125(135)119(126)131)121-100(74-29-11-8-12-30-74)68-82(130(4,5)6)70-102(121)86-58-52-80-50-48-76-32-26-34-78-54-60-92(86)116(80)114(76)78/h7-72H,1-6H3
• InChIKey: FQVXTYXRKXZBRF-UHFFFAOYSA-N
• XLogP: 34.91
• TPSA: 20.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1791.08
LogP ≤ 5	34.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole (CID 176633726) is 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)ccc3B3c4ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4c3c2c2c3ccccc3n3c5ccccc5c4c23)c(-c2ccc3ccc4cccc5ccc2c3c45)c1.

What is the InChIKey of 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is FQVXTYXRKXZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H84BN5S2/c1-129(2,3)81-67-99(73-27-9-7-10-28-73)120(101(69-81)85-57-51-79-49-47-75-31-25-33-77-53-59-91(85)115(79)113(75)77)135-109-71-83(132-105-41-19-13-35-87(105)93-61-63-95-89-37-17-23-45-111(89)137-127(95)122(93)132)55-65-103(109)131-104-66-56-84(133-106-42-20-14-36-88(106)94-62-64-96-90-38-18-24-46-112(90)138-128(96)123(94)133)72-110(104)136(126-118-98-40-16-22-44-108(98)134-107-43-21-15-39-97(107)117(124(118)134)125(135)119(126)131)121-100(74-29-11-8-12-30-74)68-82(130(4,5)6)70-102(121)86-58-52-80-50-48-76-32-26-34-78-54-60-92(86)116(80)114(76)78/h7-72H,1-6H3.

What are the key properties of 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole?

12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1791.08 g/mol, XLogP of 34.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[29-([1]benzothiolo[2,3-a]carbazol-12-yl)-18,32-bis(4-tert-butyl-2-phenyl-6-pyren-1-ylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1,3,5,7,10,12,14,16(34),17(33),19(24),20,22,26(31),27,29-pentadecaen-21-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 176633726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).