15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene

C82H58B2N6 — CID 164786778

About 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene

15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene (PubChem CID 164786778) has the molecular formula C82H58B2N6 and a molecular weight of 1149.03 g/mol. Its IUPAC name is 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 164786778
• Molecular Formula: C82H58B2N6
• Molecular Weight: 1149.03 g/mol
• Exact Mass: 1148.49
• IUPAC Name: 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
• SMILES: Cc1cccc2c3cccc(C)c3n(-c3cc4c5c(c3)N(c3ccccc3)c3cc6c(cc3B5c3ccccc3N4c3ccccc3)B3c4ccccc4N(c4ccccc4)c4cc(-n5c7c(C)cccc7c7cccc(C)c75)cc(c43)N6c3ccccc3)c12
• InChI: InChI=1S/C82H58B2N6/c1-51-25-21-37-61-62-38-22-26-52(2)80(62)89(79(51)61)59-45-73-77-75(47-59)87(57-33-13-7-14-34-57)71-50-72-68(49-67(71)83(77)65-41-17-19-43-69(65)85(73)55-29-9-5-10-30-55)84-66-42-18-20-44-70(66)86(56-31-11-6-12-32-56)74-46-60(48-76(78(74)84)88(72)58-35-15-8-16-36-58)90-81-53(3)27-23-39-63(81)64-40-24-28-54(4)82(64)90/h5-50H,1-4H3
• InChIKey: IQTCVFOJTUAFDW-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 22.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.03
LogP ≤ 5	17.28
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 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene (CID 164786778) is 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene is Cc1cccc2c3cccc(C)c3n(-c3cc4c5c(c3)N(c3ccccc3)c3cc6c(cc3B5c3ccccc3N4c3ccccc3)B3c4ccccc4N(c4ccccc4)c4cc(-n5c7c(C)cccc7c7cccc(C)c75)cc(c43)N6c3ccccc3)c12.

What is the InChIKey of 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is IQTCVFOJTUAFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58B2N6/c1-51-25-21-37-61-62-38-22-26-52(2)80(62)89(79(51)61)59-45-73-77-75(47-59)87(57-33-13-7-14-34-57)71-50-72-68(49-67(71)83(77)65-41-17-19-43-69(65)85(73)55-29-9-5-10-30-55)84-66-42-18-20-44-70(66)86(56-31-11-6-12-32-56)74-46-60(48-76(78(74)84)88(72)58-35-15-8-16-36-58)90-81-53(3)27-23-39-63(81)64-40-24-28-54(4)82(64)90/h5-50H,1-4H3.

What are the key properties of 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene?

15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1149.03 g/mol, XLogP of 17.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 164786778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).