10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine

C60H52BN3O — CID 177124477

About 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine

10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine (PubChem CID 177124477) has the molecular formula C60H52BN3O and a molecular weight of 841.91 g/mol. Its IUPAC name is 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine
• PubChem CID: 177124477
• Molecular Formula: C60H52BN3O
• Molecular Weight: 841.91 g/mol
• Exact Mass: 841.42
• IUPAC Name: 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine
• SMILES: c1ccc(N2c3ccccc3B3c4cc(C5CCCCC5)ccc4N(c4ccc(C5CCCCC5)cc4)c4cc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)cc2c43)cc1
• InChI: InChI=1S/C60H52BN3O/c1-4-16-41(17-5-1)43-28-33-48(34-29-43)63-53-37-32-45(42-18-6-2-7-19-42)38-51(53)61-50-22-10-11-23-52(50)62(47-20-8-3-9-21-47)56-39-46(40-57(63)60(56)61)44-30-35-49(36-31-44)64-54-24-12-14-26-58(54)65-59-27-15-13-25-55(59)64/h3,8-15,20-42H,1-2,4-7,16-19H2
• InChIKey: KWKGXAASFHYZFB-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.91
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine?

The IUPAC name of 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine (CID 177124477) is 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine.

What is the SMILES notation for 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine?

The canonical SMILES for 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine is c1ccc(N2c3ccccc3B3c4cc(C5CCCCC5)ccc4N(c4ccc(C5CCCCC5)cc4)c4cc(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)cc2c43)cc1.

What is the InChIKey of 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine?

The InChIKey is KWKGXAASFHYZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52BN3O/c1-4-16-41(17-5-1)43-28-33-48(34-29-43)63-53-37-32-45(42-18-6-2-7-19-42)38-51(53)61-50-22-10-11-23-52(50)62(47-20-8-3-9-21-47)56-39-46(40-57(63)60(56)61)44-30-35-49(36-31-44)64-54-24-12-14-26-58(54)65-59-27-15-13-25-55(59)64/h3,8-15,20-42H,1-2,4-7,16-19H2.

What are the key properties of 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine?

10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine has a molecular weight of 841.91 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]phenoxazine is sourced from PubChem (CID 177124477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).