3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene

C72H48BClN4O2 — CID 165031973

About 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene

3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene (PubChem CID 165031973) has the molecular formula C72H48BClN4O2 and a molecular weight of 1047.47 g/mol. Its IUPAC name is 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

• Compound Name: 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
• PubChem CID: 165031973
• Molecular Formula: C72H48BClN4O2
• Molecular Weight: 1047.47 g/mol
• Exact Mass: 1046.36
• IUPAC Name: 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
• SMILES: Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1coc2ccc3ccccc3c12.c1ccc(N2c3ccccc3B3c4oc5ccc6ccccc6c5c4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C36H23BN2O.C36H25ClN2O/c1-3-13-25(14-4-1)38-29-19-10-9-18-28(29)37-34-30(38)20-11-21-31(34)39(26-15-5-2-6-16-26)35-33-27-17-8-7-12-24(27)22-23-32(33)40-36(35)37;37-36-31(38(27-14-4-1-5-15-27)28-16-6-2-7-17-28)21-12-22-32(36)39(29-18-8-3-9-19-29)33-25-40-34-24-23-26-13-10-11-20-30(26)35(33)34/h1-23H;1-25H
• InChIKey: MUMGSHMEZRIPNC-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.47
LogP ≤ 5	18.85
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 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene?

The IUPAC name of 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene (CID 165031973) is 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene.

What is the SMILES notation for 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene?

The canonical SMILES for 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene is Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1coc2ccc3ccccc3c12.c1ccc(N2c3ccccc3B3c4oc5ccc6ccccc6c5c4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene?

The InChIKey is MUMGSHMEZRIPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BN2O.C36H25ClN2O/c1-3-13-25(14-4-1)38-29-19-10-9-18-28(29)37-34-30(38)20-11-21-31(34)39(26-15-5-2-6-16-26)35-33-27-17-8-7-12-24(27)22-23-32(33)40-36(35)37;37-36-31(38(27-14-4-1-5-15-27)28-16-6-2-7-17-28)21-12-22-32(36)39(29-18-8-3-9-19-29)33-25-40-34-24-23-26-13-10-11-20-30(26)35(33)34/h1-23H;1-25H.

What are the key properties of 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene?

3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene has a molecular weight of 1047.47 g/mol, XLogP of 18.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-benzo[e][1]benzofuran-1-yl-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 165031973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).