tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane

C30H38N3P — CID 25334056

IUPACtert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane
SMILESCCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21
InChIInChI=1S/C30H38N3P/c1-7-33-28-13-9-8-12-26(28)27-21-25(16-17-29(27)33)34(30(4,5)6,32-18-10-11-19-32)31-24-15-14-22(2)23(3)20-24/h8-9,12-17,20-21H,7,10-11,18-19H2,1-6H3/t34-/m1/s1
InChIKeyVIBRVORBDPUEHD-UUWRZZSWSA-N
MW471.63 g/mol
LogP8.40
Rot. Bonds4

About tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane

tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane (PubChem CID 25334056) has the molecular formula C30H38N3P and a molecular weight of 471.63 g/mol. Its IUPAC name is tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane.

Molecular Properties

Compound Nametert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane
PubChem CID25334056
Molecular FormulaC30H38N3P
Molecular Weight471.63 g/mol
Exact Mass471.28
IUPAC Nametert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane
SMILESCCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21
InChIInChI=1S/C30H38N3P/c1-7-33-28-13-9-8-12-26(28)27-21-25(16-17-29(27)33)34(30(4,5)6,32-18-10-11-19-32)31-24-15-14-22(2)23(3)20-24/h8-9,12-17,20-21H,7,10-11,18-19H2,1-6H3/t34-/m1/s1
InChIKeyVIBRVORBDPUEHD-UUWRZZSWSA-N
XLogP8.40
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane?
The IUPAC name of tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane (CID 25334056) is tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane.
What is the SMILES notation for tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane?
The canonical SMILES for tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane is CCn1c2ccccc2c2cc([P@@](=Nc3ccc(C)c(C)c3)(N3CCCC3)C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane?
The InChIKey is VIBRVORBDPUEHD-UUWRZZSWSA-N. The full InChI is InChI=1S/C30H38N3P/c1-7-33-28-13-9-8-12-26(28)27-21-25(16-17-29(27)33)34(30(4,5)6,32-18-10-11-19-32)31-24-15-14-22(2)23(3)20-24/h8-9,12-17,20-21H,7,10-11,18-19H2,1-6H3/t34-/m1/s1.
What are the key properties of tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane?
tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane has a molecular weight of 471.63 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3,4-dimethylphenyl)imino-(9-ethylcarbazol-3-yl)-pyrrolidin-1-yl-λ5-phosphane is sourced from PubChem (CID 25334056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).