5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline

C44H59ClNP — CID 144949971

IUPAC5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline
SMILESCC(C)C1=CC(C(C)C)C2C(=C1)C(C)P(Cl)(C1CCCCC1)(C1CCCCC1)c1ccccc12.Nc1ccccc1-c1ccccc1
InChIInChI=1S/C32H48ClP.C12H11N/c1-22(2)25-20-29(23(3)4)32-28-18-12-13-19-31(28)34(33,24(5)30(32)21-25,26-14-8-6-9-15-26)27-16-10-7-11-17-27;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h12-13,18-24,26-27,29,32H,6-11,14-17H2,1-5H3;1-9H,13H2
InChIKeyNHORRLXQHZVNKH-UHFFFAOYSA-N
MW668.39 g/mol
LogP12.90
Rot. Bonds5

About 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline

5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline (PubChem CID 144949971) has the molecular formula C44H59ClNP and a molecular weight of 668.39 g/mol. Its IUPAC name is 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline.

Molecular Properties

Compound Name5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline
PubChem CID144949971
Molecular FormulaC44H59ClNP
Molecular Weight668.39 g/mol
Exact Mass667.41
IUPAC Name5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline
SMILESCC(C)C1=CC(C(C)C)C2C(=C1)C(C)P(Cl)(C1CCCCC1)(C1CCCCC1)c1ccccc12.Nc1ccccc1-c1ccccc1
InChIInChI=1S/C32H48ClP.C12H11N/c1-22(2)25-20-29(23(3)4)32-28-18-12-13-19-31(28)34(33,24(5)30(32)21-25,26-14-8-6-9-15-26)27-16-10-7-11-17-27;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h12-13,18-24,26-27,29,32H,6-11,14-17H2,1-5H3;1-9H,13H2
InChIKeyNHORRLXQHZVNKH-UHFFFAOYSA-N
XLogP12.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.39
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline?
The IUPAC name of 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline (CID 144949971) is 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline.
What is the SMILES notation for 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline?
The canonical SMILES for 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline is CC(C)C1=CC(C(C)C)C2C(=C1)C(C)P(Cl)(C1CCCCC1)(C1CCCCC1)c1ccccc12.Nc1ccccc1-c1ccccc1.
What is the InChIKey of 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline?
The InChIKey is NHORRLXQHZVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48ClP.C12H11N/c1-22(2)25-20-29(23(3)4)32-28-18-12-13-19-31(28)34(33,24(5)30(32)21-25,26-14-8-6-9-15-26)27-16-10-7-11-17-27;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h12-13,18-24,26-27,29,32H,6-11,14-17H2,1-5H3;1-9H,13H2.
What are the key properties of 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline?
5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline has a molecular weight of 668.39 g/mol, XLogP of 12.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5,5-dicyclohexyl-6-methyl-8,10-di(propan-2-yl)-10,10a-dihydro-6H-phosphanthridine;2-phenylaniline is sourced from PubChem (CID 144949971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).