4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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

C66H78BN3 — CID 147741710

About 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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

4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 147741710) has the molecular formula C66H78BN3 and a molecular weight of 924.18 g/mol. Its IUPAC name is 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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: 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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: 147741710
• Molecular Formula: C66H78BN3
• Molecular Weight: 924.18 g/mol
• Exact Mass: 923.63
• IUPAC Name: 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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: CCCCc1ccc(N(c2ccc(CCCC)cc2)c2cc3c4c(c2)N(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2B4c2cc(CCCC)ccc2N3c2ccc(CCCC)cc2)cc1
• InChI: InChI=1S/C66H78BN3/c1-7-13-19-49-25-35-55(36-26-49)68(56-37-27-50(28-38-56)20-14-8-2)59-47-64-66-65(48-59)70(58-41-31-52(32-42-58)22-16-10-4)63-44-34-54(24-18-12-6)46-61(63)67(66)60-45-53(23-17-11-5)33-43-62(60)69(64)57-39-29-51(30-40-57)21-15-9-3/h25-48H,7-24H2,1-6H3
• InChIKey: HALLVXBXWQQMOD-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.18
LogP ≤ 5	17.29
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 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 147741710) is 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 CCCCc1ccc(N(c2ccc(CCCC)cc2)c2cc3c4c(c2)N(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2B4c2cc(CCCC)ccc2N3c2ccc(CCCC)cc2)cc1.

What is the InChIKey of 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 HALLVXBXWQQMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78BN3/c1-7-13-19-49-25-35-55(36-26-49)68(56-37-27-50(28-38-56)20-14-8-2)59-47-64-66-65(48-59)70(58-41-31-52(32-42-58)22-16-10-4)63-44-34-54(24-18-12-6)46-61(63)67(66)60-45-53(23-17-11-5)33-43-62(60)69(64)57-39-29-51(30-40-57)21-15-9-3/h25-48H,7-24H2,1-6H3.

What are the key properties of 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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?

4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 924.18 g/mol, XLogP of 17.29, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 147741710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).