2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole

C63H60B2 — CID 123316310

About 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole

2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole (PubChem CID 123316310) has the molecular formula C63H60B2 and a molecular weight of 838.80 g/mol. Its IUPAC name is 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole.

Molecular Properties

• Compound Name: 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole
• PubChem CID: 123316310
• Molecular Formula: C63H60B2
• Molecular Weight: 838.80 g/mol
• Exact Mass: 838.49
• IUPAC Name: 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)C3(C)CCCCC3(C)B4c3ccccc3)ccc2-c2c1c1ccc(-c3ccc4c(c3)C3(C)CCCCC3(C)B4c3ccccc3)cc1c1ccccc21
• InChI: InChI=1S/C63H60B2/c1-59(2)52-38-42(44-28-32-56-54(40-44)61(4)34-16-18-36-63(61,6)65(56)46-21-11-8-12-22-46)26-30-50(52)57-48-24-14-13-23-47(48)51-37-41(25-29-49(51)58(57)59)43-27-31-55-53(39-43)60(3)33-15-17-35-62(60,5)64(55)45-19-9-7-10-20-45/h7-14,19-32,37-40H,15-18,33-36H2,1-6H3
• InChIKey: NTONJBQCPCFIDF-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.80
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole?

The IUPAC name of 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole (CID 123316310) is 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole.

What is the SMILES notation for 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole?

The canonical SMILES for 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole is CC1(C)c2cc(-c3ccc4c(c3)C3(C)CCCCC3(C)B4c3ccccc3)ccc2-c2c1c1ccc(-c3ccc4c(c3)C3(C)CCCCC3(C)B4c3ccccc3)cc1c1ccccc21.

What is the InChIKey of 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole?

The InChIKey is NTONJBQCPCFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60B2/c1-59(2)52-38-42(44-28-32-56-54(40-44)61(4)34-16-18-36-63(61,6)65(56)46-21-11-8-12-22-46)26-30-50(52)57-48-24-14-13-23-47(48)51-37-41(25-29-49(51)58(57)59)43-27-31-55-53(39-43)60(3)33-15-17-35-62(60,5)64(55)45-19-9-7-10-20-45/h7-14,19-32,37-40H,15-18,33-36H2,1-6H3.

What are the key properties of 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole?

2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole has a molecular weight of 838.80 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole is sourced from PubChem (CID 123316310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).