6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine

C67H49BN2Si — CID 155645461

About 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine

6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine (PubChem CID 155645461) has the molecular formula C67H49BN2Si and a molecular weight of 921.04 g/mol. Its IUPAC name is 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine.

Molecular Properties

• Compound Name: 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine
• PubChem CID: 155645461
• Molecular Formula: C67H49BN2Si
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.38
• IUPAC Name: 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine
• SMILES: Cc1cc(C)c(B2c3ccccc3N3c4cc(-c5ccc6ccc7c(N(c8ccccc8)c8ccccc8)ccc8ccc5c6c87)ccc4[Si](c4ccccc4)(c4ccccc4)c4cccc2c43)c(C)c1
• InChI: InChI=1S/C67H49BN2Si/c1-44-41-45(2)66(46(3)42-44)68-57-27-16-17-29-60(57)70-61-43-49(35-40-62(61)71(52-23-12-6-13-24-52,53-25-14-7-15-26-53)63-30-18-28-58(68)67(63)70)54-36-31-47-33-38-56-59(39-34-48-32-37-55(54)64(47)65(48)56)69(50-19-8-4-9-20-50)51-21-10-5-11-22-51/h4-43H,1-3H3
• InChIKey: NBJLXRLZZVEFSV-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.04
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine?

The IUPAC name of 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine (CID 155645461) is 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine.

What is the SMILES notation for 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine?

The canonical SMILES for 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine is Cc1cc(C)c(B2c3ccccc3N3c4cc(-c5ccc6ccc7c(N(c8ccccc8)c8ccccc8)ccc8ccc5c6c87)ccc4[Si](c4ccccc4)(c4ccccc4)c4cccc2c43)c(C)c1.

What is the InChIKey of 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine?

The InChIKey is NBJLXRLZZVEFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49BN2Si/c1-44-41-45(2)66(46(3)42-44)68-57-27-16-17-29-60(57)70-61-43-49(35-40-62(61)71(52-23-12-6-13-24-52,53-25-14-7-15-26-53)63-30-18-28-58(68)67(63)70)54-36-31-47-33-38-56-59(39-34-48-32-37-55(54)64(47)65(48)56)69(50-19-8-4-9-20-50)51-21-10-5-11-22-51/h4-43H,1-3H3.

What are the key properties of 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine?

6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine has a molecular weight of 921.04 g/mol, XLogP of 12.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-sila-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]-N,N-diphenylpyren-1-amine is sourced from PubChem (CID 155645461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).