4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine

About 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine

4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine (PubChem CID 156662609) has the molecular formula C60H51BN4 and a molecular weight of 838.91 g/mol. Its IUPAC name is 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine.

Molecular Properties

Compound Name	4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine
PubChem CID	156662609
Molecular Formula	C60H51BN4
Molecular Weight	838.91 g/mol
Exact Mass	838.42
IUPAC Name	4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine
SMILES	Cc1ccc(N(c2ccc(C)cc2)c2cc3c(cc2C)B2c4cc(C)c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4N(c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1
InChI	InChI=1S/C60H51BN4/c1-40-20-28-48(29-21-40)62(49-30-22-41(2)23-31-49)56-38-58-52(36-44(56)5)61-53-37-45(6)57(63(50-32-24-42(3)25-33-50)51-34-26-43(4)27-35-51)39-59(53)65(47-16-11-8-12-17-47)55-19-13-18-54(60(55)61)64(58)46-14-9-7-10-15-46/h7-39H,1-6H3
InChIKey	MUNBFJJMWFTVLD-UHFFFAOYSA-N
XLogP	14.56
TPSA	12.96 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine?

The IUPAC name of 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine (CID 156662609) is 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine.

What is the SMILES notation for 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine?

The canonical SMILES for 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c(cc2C)B2c4cc(C)c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4N(c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1.

What is the InChIKey of 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine?

The InChIKey is MUNBFJJMWFTVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51BN4/c1-40-20-28-48(29-21-40)62(49-30-22-41(2)23-31-49)56-38-58-52(36-44(56)5)61-53-37-45(6)57(63(50-32-24-42(3)25-33-50)51-34-26-43(4)27-35-51)39-59(53)65(47-16-11-8-12-17-47)55-19-13-18-54(60(55)61)64(58)46-14-9-7-10-15-46/h7-39H,1-6H3.

What are the key properties of 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine?

4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine has a molecular weight of 838.91 g/mol, XLogP of 14.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dimethyl-5-N,5-N,17-N,17-N-tetrakis(4-methylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-5,17-diamine is sourced from PubChem (CID 156662609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).