8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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

About 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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

8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 153453390) has the molecular formula C58H46BN3 and a molecular weight of 795.84 g/mol. Its IUPAC name is 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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	8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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	153453390
Molecular Formula	C58H46BN3
Molecular Weight	795.84 g/mol
Exact Mass	795.38
IUPAC Name	8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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	Cc1cc(C)cc(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(C)cc(C)c4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c1
InChI	InChI=1S/C58H46BN3/c1-39-29-40(2)32-49(31-39)61-54-35-45(43-17-9-5-10-18-43)25-27-52(54)59-53-28-26-46(44-19-11-6-12-20-44)36-55(53)62(50-33-41(3)30-42(4)34-50)57-38-51(37-56(61)58(57)59)60(47-21-13-7-14-22-47)48-23-15-8-16-24-48/h5-38H,1-4H3
InChIKey	VGRGGQLRMSVGCZ-UHFFFAOYSA-N
XLogP	13.81
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.84
LogP ≤ 5	13.81
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 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 153453390) is 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 Cc1cc(C)cc(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(C)cc(C)c4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c1.

What is the InChIKey of 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 VGRGGQLRMSVGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46BN3/c1-39-29-40(2)32-49(31-39)61-54-35-45(43-17-9-5-10-18-43)25-27-52(54)59-53-28-26-46(44-19-11-6-12-20-44)36-55(53)62(50-33-41(3)30-42(4)34-50)57-38-51(37-56(61)58(57)59)60(47-21-13-7-14-22-47)48-23-15-8-16-24-48/h5-38H,1-4H3.

What are the key properties of 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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?

8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 795.84 g/mol, XLogP of 13.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-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 153453390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).