benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline)

C100H118As2Cl4N4P2 — CID 139180858

About benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline)

benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline) (PubChem CID 139180858) has the molecular formula C100H118As2Cl4N4P2 and a molecular weight of 1729.68 g/mol. Its IUPAC name is benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline).

Molecular Properties

• Compound Name: benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline)
• PubChem CID: 139180858
• Molecular Formula: C100H118As2Cl4N4P2
• Molecular Weight: 1729.68 g/mol
• Exact Mass: 1726.60
• IUPAC Name: benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline)
• SMILES: C/C(Nc1c(C(C)C)cccc1C(C)C)=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C[As](Cl)(Cl)=P/1(c1ccccc1)c1ccccc1.C/C(Nc1c(C(C)C)cccc1C(C)C)=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C[As](Cl)(Cl)=P/1(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/2C41H50AsCl2N2P.3C6H6/c2*1-27(2)34-22-16-23-35(28(3)4)39(34)45-31(9)41-38(46-40-36(29(5)6)24-17-25-37(40)30(7)8)26-42(43,44)47(41,32-18-12-10-13-19-32)33-20-14-11-15-21-33;3*1-2-4-6-5-3-1/h2*10-25,27-30,45H,26H2,1-9H3;3*1-6H/b2*41-31+,46-38+
• InChIKey: ODTHPPGTHWDZAY-JFJAZGIFSA-N
• XLogP: 30.45
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1729.68
LogP ≤ 5	30.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline)?

The IUPAC name of benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline) (CID 139180858) is benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline).

What is the SMILES notation for benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline)?

The canonical SMILES for benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline) is C/C(Nc1c(C(C)C)cccc1C(C)C)=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C[As](Cl)(Cl)=P/1(c1ccccc1)c1ccccc1.C/C(Nc1c(C(C)C)cccc1C(C)C)=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C[As](Cl)(Cl)=P/1(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline)?

The InChIKey is ODTHPPGTHWDZAY-JFJAZGIFSA-N. The full InChI is InChI=1S/2C41H50AsCl2N2P.3C6H6/c2*1-27(2)34-22-16-23-35(28(3)4)39(34)45-31(9)41-38(46-40-36(29(5)6)24-17-25-37(40)30(7)8)26-42(43,44)47(41,32-18-12-10-13-19-32)33-20-14-11-15-21-33;3*1-2-4-6-5-3-1/h2*10-25,27-30,45H,26H2,1-9H3;3*1-6H/b2*41-31+,46-38+;;;.

What are the key properties of benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline)?

benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline) has a molecular weight of 1729.68 g/mol, XLogP of 30.45, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(N-[(1E)-1-[2,2-dichloro-4-[2,6-di(propan-2-yl)phenyl]imino-1,1-diphenyl-1λ5-phospha-2λ5-arsacyclopenten-5-ylidene]ethyl]-2,6-di(propan-2-yl)aniline) is sourced from PubChem (CID 139180858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).