12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene

C49H31BN10 — CID 174102030

About 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene

12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene (PubChem CID 174102030) has the molecular formula C49H31BN10 and a molecular weight of 770.67 g/mol. Its IUPAC name is 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene
• PubChem CID: 174102030
• Molecular Formula: C49H31BN10
• Molecular Weight: 770.67 g/mol
• Exact Mass: 770.28
• IUPAC Name: 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene
• SMILES: c1ccc(N2c3cccc4c3N(c3cccnc32)c2cc3c(nc2N4c2ccccc2)N(c2ccccc2)c2ncnc4c2B3c2cnccc2N4c2ccccc2)cc1
• InChI: InChI=1S/C49H31BN10/c1-5-15-32(16-6-1)56-38-26-28-51-30-37(38)50-36-29-42-47(55-45(36)59(35-21-11-4-12-22-35)49-43(50)48(56)53-31-54-49)58(34-19-9-3-10-20-34)40-24-13-23-39-44(40)60(42)41-25-14-27-52-46(41)57(39)33-17-7-2-8-18-33/h1-31H
• InChIKey: FCEHRUOGJZVRNS-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 80.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.67
LogP ≤ 5	9.78
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 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene?

The IUPAC name of 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene (CID 174102030) is 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene.

What is the SMILES notation for 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene?

The canonical SMILES for 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene is c1ccc(N2c3cccc4c3N(c3cccnc32)c2cc3c(nc2N4c2ccccc2)N(c2ccccc2)c2ncnc4c2B3c2cnccc2N4c2ccccc2)cc1.

What is the InChIKey of 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene?

The InChIKey is FCEHRUOGJZVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31BN10/c1-5-15-32(16-6-1)56-38-26-28-51-30-37(38)50-36-29-42-47(55-45(36)59(35-21-11-4-12-22-35)49-43(50)48(56)53-31-54-49)58(34-19-9-3-10-20-34)40-24-13-23-39-44(40)60(42)41-25-14-27-52-46(41)57(39)33-17-7-2-8-18-33/h1-31H.

What are the key properties of 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene?

12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene has a molecular weight of 770.67 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,22,28-tetraphenyl-1,8,12,14,16,18,20,22,28,30-decaza-5-boranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene is sourced from PubChem (CID 174102030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).