24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C63H44BNO — CID 155637088

About 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 155637088) has the molecular formula C63H44BNO and a molecular weight of 841.86 g/mol. Its IUPAC name is 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 155637088
• Molecular Formula: C63H44BNO
• Molecular Weight: 841.86 g/mol
• Exact Mass: 841.35
• IUPAC Name: 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)B2c4c(cc(-c5ccccc5)cc4-n4c5ccc(-c6ccccc6-c6ccccc6)cc5c5cc(-c6ccccc6-c6ccccc6)cc2c54)O3)c(C)c1
• InChI: InChI=1S/C63H44BNO/c1-39-31-40(2)61(41(3)32-39)46-28-30-59-55(35-46)64-56-36-48(52-26-16-14-24-50(52)44-21-11-6-12-22-44)34-54-53-33-45(51-25-15-13-23-49(51)43-19-9-5-10-20-43)27-29-57(53)65(63(54)56)58-37-47(38-60(66-59)62(58)64)42-17-7-4-8-18-42/h4-38H,1-3H3
• InChIKey: ANNPWEHYNZRSHV-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.86
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 155637088) is 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is Cc1cc(C)c(-c2ccc3c(c2)B2c4c(cc(-c5ccccc5)cc4-n4c5ccc(-c6ccccc6-c6ccccc6)cc5c5cc(-c6ccccc6-c6ccccc6)cc2c54)O3)c(C)c1.

What is the InChIKey of 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is ANNPWEHYNZRSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44BNO/c1-39-31-40(2)61(41(3)32-39)46-28-30-59-55(35-46)64-56-36-48(52-26-16-14-24-50(52)44-21-11-6-12-22-44)34-54-53-33-45(51-25-15-13-23-49(51)43-19-9-5-10-20-43)27-29-57(53)65(63(54)56)58-37-47(38-60(66-59)62(58)64)42-17-7-4-8-18-42/h4-38H,1-3H3.

What are the key properties of 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 841.86 g/mol, XLogP of 14.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 155637088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).