15,25-bis(3,6-dimethoxycarbazol-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

C82H58B2N6O4 — CID 174024612

About 15,25-bis(3,6-dimethoxycarbazol-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(3,6-dimethoxycarbazol-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 174024612) has the molecular formula C82H58B2N6O4 and a molecular weight of 1213.03 g/mol. Its IUPAC name is 15,25-bis(3,6-dimethoxycarbazol-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(3,6-dimethoxycarbazol-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: 174024612
• Molecular Formula: C82H58B2N6O4
• Molecular Weight: 1213.03 g/mol
• Exact Mass: 1212.47
• IUPAC Name: 15,25-bis(3,6-dimethoxycarbazol-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: COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(-n3c5ccc(OC)cc5c5cc(OC)ccc53)cc(c21)N4c1ccccc1
• InChI: InChI=1S/C82H58B2N6O4/c1-91-57-33-37-69-61(45-57)62-46-58(92-2)34-38-70(62)89(69)55-41-77-81-79(43-55)87(53-25-13-7-14-26-53)75-50-76-68(49-67(75)83(81)65-29-17-19-31-73(65)85(77)51-21-9-5-10-22-51)84-66-30-18-20-32-74(66)86(52-23-11-6-12-24-52)78-42-56(44-80(82(78)84)88(76)54-27-15-8-16-28-54)90-71-39-35-59(93-3)47-63(71)64-48-60(94-4)36-40-72(64)90/h5-50H,1-4H3
• InChIKey: FJBKUHTXYHMNBE-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 59.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.03
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25-bis(3,6-dimethoxycarbazol-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(3,6-dimethoxycarbazol-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 174024612) is 15,25-bis(3,6-dimethoxycarbazol-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(3,6-dimethoxycarbazol-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(3,6-dimethoxycarbazol-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 COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(-n3c5ccc(OC)cc5c5cc(OC)ccc53)cc(c21)N4c1ccccc1.

What is the InChIKey of 15,25-bis(3,6-dimethoxycarbazol-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 FJBKUHTXYHMNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58B2N6O4/c1-91-57-33-37-69-61(45-57)62-46-58(92-2)34-38-70(62)89(69)55-41-77-81-79(43-55)87(53-25-13-7-14-26-53)75-50-76-68(49-67(75)83(81)65-29-17-19-31-73(65)85(77)51-21-9-5-10-22-51)84-66-30-18-20-32-74(66)86(52-23-11-6-12-24-52)78-42-56(44-80(82(78)84)88(76)54-27-15-8-16-28-54)90-71-39-35-59(93-3)47-63(71)64-48-60(94-4)36-40-72(64)90/h5-50H,1-4H3.

What are the key properties of 15,25-bis(3,6-dimethoxycarbazol-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(3,6-dimethoxycarbazol-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 1213.03 g/mol, XLogP of 16.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-bis(3,6-dimethoxycarbazol-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 174024612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).