12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile

C80H52B2N8 — CID 169045488

About 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile

12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile (PubChem CID 169045488) has the molecular formula C80H52B2N8 and a molecular weight of 1146.98 g/mol. Its IUPAC name is 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile.

Molecular Properties

• Compound Name: 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile
• PubChem CID: 169045488
• Molecular Formula: C80H52B2N8
• Molecular Weight: 1146.98 g/mol
• Exact Mass: 1146.45
• IUPAC Name: 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile
• SMILES: N#Cc1c(N(c2ccccc2)c2ccccc2)cc2c3c1N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c(C#N)c(c21)N4c1ccccc1
• InChI: InChI=1S/C80H52B2N8/c83-53-63-71(85(55-29-9-1-10-30-55)56-31-11-2-12-32-56)50-75-77-79(63)89(61-41-21-7-22-42-61)73-52-74-68(49-67(73)81(77)65-45-25-27-47-69(65)87(75)59-37-17-5-18-38-59)82-66-46-26-28-48-70(66)88(60-39-19-6-20-40-60)76-51-72(86(57-33-13-3-14-34-57)58-35-15-4-16-36-58)64(54-84)80(78(76)82)90(74)62-43-23-8-24-44-62/h1-52H
• InChIKey: UYOHDPMEMYKDNF-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 67.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.98
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile?

The IUPAC name of 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile (CID 169045488) is 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile.

What is the SMILES notation for 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile?

The canonical SMILES for 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile is N#Cc1c(N(c2ccccc2)c2ccccc2)cc2c3c1N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c(C#N)c(c21)N4c1ccccc1.

What is the InChIKey of 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile?

The InChIKey is UYOHDPMEMYKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52B2N8/c83-53-63-71(85(55-29-9-1-10-30-55)56-31-11-2-12-32-56)50-75-77-79(63)89(61-41-21-7-22-42-61)73-52-74-68(49-67(73)81(77)65-45-25-27-47-69(65)87(75)59-37-17-5-18-38-59)82-66-46-26-28-48-70(66)88(60-39-19-6-20-40-60)76-51-72(86(57-33-13-3-14-34-57)58-35-15-4-16-36-58)64(54-84)80(78(76)82)90(74)62-43-23-8-24-44-62/h1-52H.

What are the key properties of 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile?

12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile has a molecular weight of 1146.98 g/mol, XLogP of 16.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-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),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile is sourced from PubChem (CID 169045488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).