2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene

C80H52BClN4O2 — CID 164968448

About 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene

2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene (PubChem CID 164968448) has the molecular formula C80H52BClN4O2 and a molecular weight of 1147.59 g/mol. Its IUPAC name is 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene.

Molecular Properties

• Compound Name: 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene
• PubChem CID: 164968448
• Molecular Formula: C80H52BClN4O2
• Molecular Weight: 1147.59 g/mol
• Exact Mass: 1146.39
• IUPAC Name: 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene
• SMILES: Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1cccc2oc3cc4ccccc4cc3c12.c1ccc(N2c3ccccc3B3c4ccc5oc6cc7ccccc7cc6c5c4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C40H25BN2O.C40H27ClN2O/c1-3-14-28(15-4-1)42-33-19-10-9-18-31(33)41-32-22-23-36-38(30-24-26-12-7-8-13-27(26)25-37(30)44-36)40(32)43(29-16-5-2-6-17-29)35-21-11-20-34(42)39(35)41;41-40-35(42(30-16-4-1-5-17-30)31-18-6-2-7-19-31)23-12-24-36(40)43(32-20-8-3-9-21-32)34-22-13-25-37-39(34)33-26-28-14-10-11-15-29(28)27-38(33)44-37/h1-25H;1-27H
• InChIKey: CUFXZVVTBGZNKT-UHFFFAOYSA-N
• XLogP: 21.15
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.59
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene?

The IUPAC name of 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene (CID 164968448) is 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene.

What is the SMILES notation for 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene?

The canonical SMILES for 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene is Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1cccc2oc3cc4ccccc4cc3c12.c1ccc(N2c3ccccc3B3c4ccc5oc6cc7ccccc7cc6c5c4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene?

The InChIKey is CUFXZVVTBGZNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25BN2O.C40H27ClN2O/c1-3-14-28(15-4-1)42-33-19-10-9-18-31(33)41-32-22-23-36-38(30-24-26-12-7-8-13-27(26)25-37(30)44-36)40(32)43(29-16-5-2-6-17-29)35-21-11-20-34(42)39(35)41;41-40-35(42(30-16-4-1-5-17-30)31-18-6-2-7-19-31)23-12-24-36(40)43(32-20-8-3-9-21-32)34-22-13-25-37-39(34)33-26-28-14-10-11-15-29(28)27-38(33)44-37/h1-25H;1-27H.

What are the key properties of 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene?

2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene has a molecular weight of 1147.59 g/mol, XLogP of 21.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-N-naphtho[2,3-b][1]benzofuran-1-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;19,25-diphenyl-6-oxa-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24(32),26,28,30-tetradecaene is sourced from PubChem (CID 164968448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).