2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C78H56BClN4O2 — CID 158755352

About 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 158755352) has the molecular formula C78H56BClN4O2 and a molecular weight of 1127.60 g/mol. Its IUPAC name is 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 158755352
• Molecular Formula: C78H56BClN4O2
• Molecular Weight: 1127.60 g/mol
• Exact Mass: 1126.42
• IUPAC Name: 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: COc1cc(N(c2ccccc2)c2cccc3ccccc23)c(Cl)c(N(c2ccccc2)c2cccc3ccccc23)c1.COc1cc2c3c(c1)N(c1ccccc1)c1c(ccc4ccccc14)B3c1ccc3ccccc3c1N2c1ccccc1
• InChI: InChI=1S/C39H27BN2O.C39H29ClN2O/c1-43-30-24-35-37-36(25-30)42(29-16-6-3-7-17-29)39-32-19-11-9-13-27(32)21-23-34(39)40(37)33-22-20-26-12-8-10-18-31(26)38(33)41(35)28-14-4-2-5-15-28;1-43-32-26-37(41(30-18-4-2-5-19-30)35-24-12-16-28-14-8-10-22-33(28)35)39(40)38(27-32)42(31-20-6-3-7-21-31)36-25-13-17-29-15-9-11-23-34(29)36/h2-25H,1H3;2-27H,1H3
• InChIKey: INZRIJCBSHVUNQ-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.60
LogP ≤ 5	19.68
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-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 158755352) is 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is COc1cc(N(c2ccccc2)c2cccc3ccccc23)c(Cl)c(N(c2ccccc2)c2cccc3ccccc23)c1.COc1cc2c3c(c1)N(c1ccccc1)c1c(ccc4ccccc14)B3c1ccc3ccccc3c1N2c1ccccc1.

What is the InChIKey of 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is INZRIJCBSHVUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27BN2O.C39H29ClN2O/c1-43-30-24-35-37-36(25-30)42(29-16-6-3-7-17-29)39-32-19-11-9-13-27(32)21-23-34(39)40(37)33-22-20-26-12-8-10-18-31(26)38(33)41(35)28-14-4-2-5-15-28;1-43-32-26-37(41(30-18-4-2-5-19-30)35-24-12-16-28-14-8-10-22-33(28)35)39(40)38(27-32)42(31-20-6-3-7-21-31)36-25-13-17-29-15-9-11-23-34(29)36/h2-25H,1H3;2-27H,1H3.

What are the key properties of 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 1127.60 g/mol, XLogP of 19.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-methoxy-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine;15-methoxy-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 158755352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).