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

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

8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 157112359) has the molecular formula C54H40BN5 and a molecular weight of 769.76 g/mol. Its IUPAC name is 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound Name	8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID	157112359
Molecular Formula	C54H40BN5
Molecular Weight	769.76 g/mol
Exact Mass	769.34
IUPAC Name	8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILES	Cc1ccnc(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4-c4cc(C)ccn4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c1
InChI	InChI=1S/C54H40BN5/c1-37-29-31-56-46(33-37)42-21-9-13-25-48(42)59-50-27-15-11-23-44(50)55-45-24-12-16-28-51(45)60(49-26-14-10-22-43(49)47-34-38(2)30-32-57-47)53-36-41(35-52(59)54(53)55)58(39-17-5-3-6-18-39)40-19-7-4-8-20-40/h3-36H,1-2H3
InChIKey	AORAQKXRGZNHRP-UHFFFAOYSA-N
XLogP	11.98
TPSA	35.50 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.76
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 157112359) is 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

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

The canonical SMILES for 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is Cc1ccnc(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4-c4cc(C)ccn4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c1.

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

The InChIKey is AORAQKXRGZNHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40BN5/c1-37-29-31-56-46(33-37)42-21-9-13-25-48(42)59-50-27-15-11-23-44(50)55-45-24-12-16-28-51(45)60(49-26-14-10-22-43(49)47-34-38(2)30-32-57-47)53-36-41(35-52(59)54(53)55)58(39-17-5-3-6-18-39)40-19-7-4-8-20-40/h3-36H,1-2H3.

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

8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 769.76 g/mol, XLogP of 11.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 157112359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).