8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene

About 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene

8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene (PubChem CID 157112956) has the molecular formula C68H53BN2 and a molecular weight of 909.00 g/mol. Its IUPAC name is 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene.

Molecular Properties

Compound Name	8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene
PubChem CID	157112956
Molecular Formula	C68H53BN2
Molecular Weight	909.00 g/mol
Exact Mass	908.43
IUPAC Name	8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene
SMILES	CC(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2ccc(C(C)(C)c5ccccc5)cc2B4c2ccccc2N3c2ccccc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChI	InChI=1S/C68H53BN2/c1-45(2)47-39-48(41-50(40-47)66-57-33-19-17-31-55(57)65(46-23-9-5-10-24-46)56-32-18-20-34-58(56)66)49-42-63-67-64(43-49)71(54-29-15-8-16-30-54)62-38-37-52(68(3,4)51-25-11-6-12-26-51)44-60(62)69(67)59-35-21-22-36-61(59)70(63)53-27-13-7-14-28-53/h5-45H,1-4H3
InChIKey	WJFVETPKDOXLFO-UHFFFAOYSA-N
XLogP	16.53
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.00
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene?

The IUPAC name of 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene (CID 157112956) is 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene.

What is the SMILES notation for 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene?

The canonical SMILES for 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene is CC(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2ccc(C(C)(C)c5ccccc5)cc2B4c2ccccc2N3c2ccccc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene?

The InChIKey is WJFVETPKDOXLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53BN2/c1-45(2)47-39-48(41-50(40-47)66-57-33-19-17-31-55(57)65(46-23-9-5-10-24-46)56-32-18-20-34-58(56)66)49-42-63-67-64(43-49)71(54-29-15-8-16-30-54)62-38-37-52(68(3,4)51-25-11-6-12-26-51)44-60(62)69(67)59-35-21-22-36-61(59)70(63)53-27-13-7-14-28-53/h5-45H,1-4H3.

What are the key properties of 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene?

8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene has a molecular weight of 909.00 g/mol, XLogP of 16.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-4-(2-phenylpropan-2-yl)-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-nonaene is sourced from PubChem (CID 157112956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).