(3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole

C26H25N4P — CID 101177134

IUPAC(3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESc1ccc(N=P2(c3cccc4cccnc34)N(c3ccccc3)C[C@@H]3CCCN32)cc1
InChIInChI=1S/C26H25N4P/c1-3-12-22(13-4-1)28-31(25-17-7-10-21-11-8-18-27-26(21)25)29-19-9-16-24(29)20-30(31)23-14-5-2-6-15-23/h1-8,10-15,17-18,24H,9,16,19-20H2/t24-,31?/m0/s1
InChIKeyBKZXQQLVHXFVKB-ACXKHFGCSA-N
MW424.49 g/mol
LogP6.21
Rot. Bonds3

About (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole

(3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (PubChem CID 101177134) has the molecular formula C26H25N4P and a molecular weight of 424.49 g/mol. Its IUPAC name is (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.

Molecular Properties

Compound Name(3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
PubChem CID101177134
Molecular FormulaC26H25N4P
Molecular Weight424.49 g/mol
Exact Mass424.18
IUPAC Name(3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESc1ccc(N=P2(c3cccc4cccnc34)N(c3ccccc3)C[C@@H]3CCCN32)cc1
InChIInChI=1S/C26H25N4P/c1-3-12-22(13-4-1)28-31(25-17-7-10-21-11-8-18-27-26(21)25)29-19-9-16-24(29)20-30(31)23-14-5-2-6-15-23/h1-8,10-15,17-18,24H,9,16,19-20H2/t24-,31?/m0/s1
InChIKeyBKZXQQLVHXFVKB-ACXKHFGCSA-N
XLogP6.21
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-((E)-Styryl)-quinoline
CID 10243001
(2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline
CID 10004133
(2Z)-1-methyl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline
CID 10389234
3-(6-Benzyl-6-azabicyclo[3.2.1]oct-3-en-3-yl)quinoline
CID 42602881
1-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-3-phenylindole
CID 56642429
4-[(4-Phenylpiperazin-1-yl)methyl]quinoline
CID 782193
1-{4-[4-(diphenylmethyl)piperazin-1-yl]butyl}-1H-indole
CID 4519407
N-[(4-phenyl-1-azabicyclo[2.2.1]heptan-2-yl)methyl]quinolin-4-amine
CID 162665498
Disprocynium 24
CID 5487529
1-(4-phenyl-1-azabicyclo[2.2.1]heptan-2-yl)-N-(quinolin-4-ylmethyl)methanamine
CID 162669300
1-(4-phenyl-1-azabicyclo[2.2.1]heptan-2-yl)-N-(quinolin-3-ylmethyl)methanamine
CID 162671120
2-((4-Phenyl-1H-1,2,3-triazol-1-yl)methyl)quinoline
CID 56594561

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The IUPAC name of (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole (CID 101177134) is (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole.
What is the SMILES notation for (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The canonical SMILES for (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is c1ccc(N=P2(c3cccc4cccnc34)N(c3ccccc3)C[C@@H]3CCCN32)cc1.
What is the InChIKey of (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
The InChIKey is BKZXQQLVHXFVKB-ACXKHFGCSA-N. The full InChI is InChI=1S/C26H25N4P/c1-3-12-22(13-4-1)28-31(25-17-7-10-21-11-8-18-27-26(21)25)29-19-9-16-24(29)20-30(31)23-14-5-2-6-15-23/h1-8,10-15,17-18,24H,9,16,19-20H2/t24-,31?/m0/s1.
What are the key properties of (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole?
(3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole has a molecular weight of 424.49 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole is sourced from PubChem (CID 101177134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).