11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene

C50H37BN2O — CID 156625066

About 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene

11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene (PubChem CID 156625066) has the molecular formula C50H37BN2O and a molecular weight of 692.67 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene
• PubChem CID: 156625066
• Molecular Formula: C50H37BN2O
• Molecular Weight: 692.67 g/mol
• Exact Mass: 692.30
• IUPAC Name: 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene
• SMILES: COc1ccc(-c2cc3c4c(c2)N(c2ccc(C)cc2)c2ccc(-c5ccc(-c6ccccc6)cc5)cc2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C50H37BN2O/c1-34-17-26-42(27-18-34)53-47-30-25-39(37-21-19-36(20-22-37)35-11-5-3-6-12-35)31-45(47)51-44-15-9-10-16-46(44)52(41-13-7-4-8-14-41)48-32-40(33-49(53)50(48)51)38-23-28-43(54-2)29-24-38/h3-33H,1-2H3
• InChIKey: VCJBBQWYYDZXBB-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.67
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene?

The IUPAC name of 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene (CID 156625066) is 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene.

What is the SMILES notation for 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene?

The canonical SMILES for 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene is COc1ccc(-c2cc3c4c(c2)N(c2ccc(C)cc2)c2ccc(-c5ccc(-c6ccccc6)cc5)cc2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene?

The InChIKey is VCJBBQWYYDZXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37BN2O/c1-34-17-26-42(27-18-34)53-47-30-25-39(37-21-19-36(20-22-37)35-11-5-3-6-12-35)31-45(47)51-44-15-9-10-16-46(44)52(41-13-7-4-8-14-41)48-32-40(33-49(53)50(48)51)38-23-28-43(54-2)29-24-38/h3-33H,1-2H3.

What are the key properties of 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene?

11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene has a molecular weight of 692.67 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-methoxyphenyl)-8-(4-methylphenyl)-14-phenyl-4-(4-phenylphenyl)-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-nonaene is sourced from PubChem (CID 156625066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).