3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene

C74H48BClN8O2 — CID 164976967

About 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene

3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene (PubChem CID 164976967) has the molecular formula C74H48BClN8O2 and a molecular weight of 1127.52 g/mol. Its IUPAC name is 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene.

Molecular Properties

• Compound Name: 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene
• PubChem CID: 164976967
• Molecular Formula: C74H48BClN8O2
• Molecular Weight: 1127.52 g/mol
• Exact Mass: 1126.37
• IUPAC Name: 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene
• SMILES: Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1ccc2nc3oc4ccccc4n3c2c1.c1ccc(N2c3ccccc3B3c4cc5nc6oc7ccccc7n6c5cc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C37H23BN4O.C37H25ClN4O/c1-3-12-24(13-4-1)40-29-17-8-7-16-26(29)38-27-22-28-34(42-30-18-9-10-21-35(30)43-37(42)39-28)23-33(27)41(25-14-5-2-6-15-25)32-20-11-19-31(40)36(32)38;38-36-32(40(26-13-4-1-5-14-26)27-15-6-2-7-16-27)20-12-21-33(36)41(28-17-8-3-9-18-28)29-23-24-30-34(25-29)42-31-19-10-11-22-35(31)43-37(42)39-30/h1-23H;1-25H
• InChIKey: DXSQCFHKJMYALD-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 73.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.52
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene?

The IUPAC name of 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene (CID 164976967) is 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene.

What is the SMILES notation for 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene?

The canonical SMILES for 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene is Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1ccc2nc3oc4ccccc4n3c2c1.c1ccc(N2c3ccccc3B3c4cc5nc6oc7ccccc7n6c5cc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene?

The InChIKey is DXSQCFHKJMYALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23BN4O.C37H25ClN4O/c1-3-12-24(13-4-1)40-29-17-8-7-16-26(29)38-27-22-28-34(42-30-18-9-10-21-35(30)43-37(42)39-28)23-33(27)41(25-14-5-2-6-15-25)32-20-11-19-31(40)36(32)38;38-36-32(40(26-13-4-1-5-14-26)27-15-6-2-7-16-27)20-12-21-33(36)41(28-17-8-3-9-18-28)29-23-24-30-34(25-29)42-31-19-10-11-22-35(31)43-37(42)39-30/h1-23H;1-25H.

What are the key properties of 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene?

3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene has a molecular weight of 1127.52 g/mol, XLogP of 18.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;18,24-diphenyl-7-oxa-5,14,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),5,8,10,12,16,19,21,23(31),25,27,29-tridecaene is sourced from PubChem (CID 164976967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).