11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine

About 11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine

11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine (PubChem CID 158668983) has the molecular formula C69H52BN3 and a molecular weight of 934.01 g/mol. Its IUPAC name is 11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine.

Molecular Properties

Compound Name	11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
PubChem CID	158668983
Molecular Formula	C69H52BN3
Molecular Weight	934.01 g/mol
Exact Mass	933.43
IUPAC Name	11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
SMILES	Cc1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc(N(c5ccccc5)c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(C)cc4-c4ccccc4)c4cc(C)cc2c43)c(-c2ccccc2)c1
InChI	InChI=1S/C69H52BN3/c1-47-40-57(50-24-10-4-11-25-50)68(58(41-47)51-26-12-5-13-27-51)72-63-37-23-22-36-61(63)70-62-46-56(71(54-32-18-8-19-33-54)55-34-20-9-21-35-55)38-39-64(62)73(66-45-49(3)44-65(72)67(66)70)69-59(52-28-14-6-15-29-52)42-48(2)43-60(69)53-30-16-7-17-31-53/h4-46H,1-3H3
InChIKey	VYOYDMVZBKQMCK-UHFFFAOYSA-N
XLogP	16.83
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.01
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine?

The IUPAC name of 11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine (CID 158668983) is 11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine.

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

The canonical SMILES for 11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine is Cc1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc(N(c5ccccc5)c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(C)cc4-c4ccccc4)c4cc(C)cc2c43)c(-c2ccccc2)c1.

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

The InChIKey is VYOYDMVZBKQMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H52BN3/c1-47-40-57(50-24-10-4-11-25-50)68(58(41-47)51-26-12-5-13-27-51)72-63-37-23-22-36-61(63)70-62-46-56(71(54-32-18-8-19-33-54)55-34-20-9-21-35-55)38-39-64(62)73(66-45-49(3)44-65(72)67(66)70)69-59(52-28-14-6-15-29-52)42-48(2)43-60(69)53-30-16-7-17-31-53/h4-46H,1-3H3.

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

11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine has a molecular weight of 934.01 g/mol, XLogP of 16.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine is sourced from PubChem (CID 158668983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).