4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene

C96H62B3N7OS — CID 159457649

About 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene

4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene (PubChem CID 159457649) has the molecular formula C96H62B3N7OS and a molecular weight of 1394.10 g/mol. Its IUPAC name is 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene.

Molecular Properties

• Compound Name: 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene
• PubChem CID: 159457649
• Molecular Formula: C96H62B3N7OS
• Molecular Weight: 1394.10 g/mol
• Exact Mass: 1393.50
• IUPAC Name: 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene
• SMILES: c1ccc(N2B3c4ccccc4-c4ccccc4N3c3c2ccc2c3oc3ccccc32)cc1.c1ccc(N2B3c4ccccc4-c4ccccc4N3c3c2ccc2c3sc3ccccc32)cc1.c1ccc(N2B3c4ccccc4-c4ccccc4N3c3c2ccc2c4ccccc4n(-c4ccccc4)c32)cc1
• InChI: InChI=1S/C36H24BN3.C30H19BN2O.C30H19BN2S/c1-3-13-25(14-4-1)38-32-21-11-8-19-29(32)30-23-24-34-36(35(30)38)40-33-22-12-9-18-28(33)27-17-7-10-20-31(27)37(40)39(34)26-15-5-2-6-16-26;2*1-2-10-20(11-3-1)32-27-19-18-24-23-14-6-9-17-28(23)34-30(24)29(27)33-26-16-8-5-13-22(26)21-12-4-7-15-25(21)31(32)33/h1-24H;2*1-19H
• InChIKey: LUEMXNNZZPGGOL-UHFFFAOYSA-N
• XLogP: 23.42
• TPSA: 37.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1394.10
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene?

The IUPAC name of 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene (CID 159457649) is 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene.

What is the SMILES notation for 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene?

The canonical SMILES for 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene is c1ccc(N2B3c4ccccc4-c4ccccc4N3c3c2ccc2c3oc3ccccc32)cc1.c1ccc(N2B3c4ccccc4-c4ccccc4N3c3c2ccc2c3sc3ccccc32)cc1.c1ccc(N2B3c4ccccc4-c4ccccc4N3c3c2ccc2c4ccccc4n(-c4ccccc4)c32)cc1.

What is the InChIKey of 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene?

The InChIKey is LUEMXNNZZPGGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BN3.C30H19BN2O.C30H19BN2S/c1-3-13-25(14-4-1)38-32-21-11-8-19-29(32)30-23-24-34-36(35(30)38)40-33-22-12-9-18-28(33)27-17-7-10-20-31(27)37(40)39(34)26-15-5-2-6-16-26;2*1-2-10-20(11-3-1)32-27-19-18-24-23-14-6-9-17-28(23)34-30(24)29(27)33-26-16-8-5-13-22(26)21-12-4-7-15-25(21)31(32)33/h1-24H;2*1-19H.

What are the key properties of 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene?

4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene has a molecular weight of 1394.10 g/mol, XLogP of 23.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene is sourced from PubChem (CID 159457649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).