N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine

C60H49BFN3 — CID 160867546

About N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine

N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine (PubChem CID 160867546) has the molecular formula C60H49BFN3 and a molecular weight of 841.88 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine
• PubChem CID: 160867546
• Molecular Formula: C60H49BFN3
• Molecular Weight: 841.88 g/mol
• Exact Mass: 841.40
• IUPAC Name: N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine
• SMILES: Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc(C)cc3-c3ccccc3)c3cc(N(c4ccc(F)cc4)c4c(C)cccc4C)cc(c31)N2c1ccc(C)cc1-c1ccccc1
• InChI: InChI=1S/C60H49BFN3/c1-38-20-28-53(49(32-38)44-16-9-7-10-17-44)64-55-30-22-40(3)34-51(55)61-52-35-41(4)23-31-56(52)65(54-29-21-39(2)33-50(54)45-18-11-8-12-19-45)58-37-48(36-57(64)59(58)61)63(47-26-24-46(62)25-27-47)60-42(5)14-13-15-43(60)6/h7-37H,1-6H3
• InChIKey: DECXSFBXUQQODY-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.88
LogP ≤ 5	14.56
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 N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine?

The IUPAC name of N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine (CID 160867546) is N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine.

What is the SMILES notation for N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine?

The canonical SMILES for N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine is Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc(C)cc3-c3ccccc3)c3cc(N(c4ccc(F)cc4)c4c(C)cccc4C)cc(c31)N2c1ccc(C)cc1-c1ccccc1.

What is the InChIKey of N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine?

The InChIKey is DECXSFBXUQQODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49BFN3/c1-38-20-28-53(49(32-38)44-16-9-7-10-17-44)64-55-30-22-40(3)34-51(55)61-52-35-41(4)23-31-56(52)65(54-29-21-39(2)33-50(54)45-18-11-8-12-19-45)58-37-48(36-57(64)59(58)61)63(47-26-24-46(62)25-27-47)60-42(5)14-13-15-43(60)6/h7-37H,1-6H3.

What are the key properties of N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine?

N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine has a molecular weight of 841.88 g/mol, XLogP of 14.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-N-(4-fluorophenyl)-4,18-dimethyl-8,14-bis(4-methyl-2-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(20),16,18-nonaen-11-amine is sourced from PubChem (CID 160867546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).