4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene

About 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene

4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene (PubChem CID 146791533) has the molecular formula C54H61BN2 and a molecular weight of 748.91 g/mol. Its IUPAC name is 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene.

Molecular Properties

Compound Name	4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene
PubChem CID	146791533
Molecular Formula	C54H61BN2
Molecular Weight	748.91 g/mol
Exact Mass	748.49
IUPAC Name	4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene
SMILES	CCCCc1ccc(N2c3ccc(CCCC)cc3B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4-c4cc(C)cc(C)c4)c4cccc2c43)cc1
InChI	InChI=1S/C54H61BN2/c1-7-11-16-40-22-27-45(28-23-40)56-50-30-25-42(18-13-9-3)36-47(50)55-48-37-43(19-14-10-4)26-31-51(48)57(53-21-15-20-52(56)54(53)55)49-29-24-41(17-12-8-2)35-46(49)44-33-38(5)32-39(6)34-44/h15,20-37H,7-14,16-19H2,1-6H3
InChIKey	RVXPDEPHYQJEDD-UHFFFAOYSA-N
XLogP	13.42
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	15
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene?

The IUPAC name of 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene (CID 146791533) is 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene.

What is the SMILES notation for 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene?

The canonical SMILES for 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene is CCCCc1ccc(N2c3ccc(CCCC)cc3B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4-c4cc(C)cc(C)c4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene?

The InChIKey is RVXPDEPHYQJEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61BN2/c1-7-11-16-40-22-27-45(28-23-40)56-50-30-25-42(18-13-9-3)36-47(50)55-48-37-43(19-14-10-4)26-31-51(48)57(53-21-15-20-52(56)54(53)55)49-29-24-41(17-12-8-2)35-46(49)44-33-38(5)32-39(6)34-44/h15,20-37H,7-14,16-19H2,1-6H3.

What are the key properties of 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene?

4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene has a molecular weight of 748.91 g/mol, XLogP of 13.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dibutyl-8-[4-butyl-2-(3,5-dimethylphenyl)phenyl]-14-(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-nonaene is sourced from PubChem (CID 146791533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).