11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine

About 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine

11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine (PubChem CID 174017042) has the molecular formula C73H52BN3 and a molecular weight of 982.05 g/mol. Its IUPAC name is 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine.

Molecular Properties

Compound Name	11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
PubChem CID	174017042
Molecular Formula	C73H52BN3
Molecular Weight	982.05 g/mol
Exact Mass	981.43
IUPAC Name	11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
SMILES	Cc1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3N(c1cccc(-c3ccccc3)c1)c1cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)ccc1-2
InChI	InChI=1S/C73H52BN3/c1-51-45-68-67-43-42-65(75(62-38-33-57(34-39-62)52-19-7-2-8-20-52)63-40-35-58(36-41-63)53-21-9-3-10-22-53)50-70(67)77(66-32-18-30-60(48-66)55-25-13-5-14-26-55)74-69-44-37-61(56-27-15-6-16-28-56)49-71(69)76(72(46-51)73(68)74)64-31-17-29-59(47-64)54-23-11-4-12-24-54/h2-50H,1H3
InChIKey	QZJQMAURSHATIV-UHFFFAOYSA-N
XLogP	18.51
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.05
LogP ≤ 5	18.51
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-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The IUPAC name of 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine (CID 174017042) is 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine.

What is the SMILES notation for 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The canonical SMILES for 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine is Cc1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3N(c1cccc(-c3ccccc3)c1)c1cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)ccc1-2.

What is the InChIKey of 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The InChIKey is QZJQMAURSHATIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H52BN3/c1-51-45-68-67-43-42-65(75(62-38-33-57(34-39-62)52-19-7-2-8-20-52)63-40-35-58(36-41-63)53-21-9-3-10-22-53)50-70(67)77(66-32-18-30-60(48-66)55-25-13-5-14-26-55)74-69-44-37-61(56-27-15-6-16-28-56)49-71(69)76(72(46-51)73(68)74)64-31-17-29-59(47-64)54-23-11-4-12-24-54/h2-50H,1H3.

What are the key properties of 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine has a molecular weight of 982.05 g/mol, XLogP of 18.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine is sourced from PubChem (CID 174017042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).