(3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane

C29H36N4P2 — CID 161327823

IUPAC(3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane
SMILESC.c1ccc(N2C[C@@H]3CCCN3P2c2ccccc2P2N(c3ccccc3)C[C@@H]3CCCN32)cc1
InChIInChI=1S/C28H32N4P2.CH4/c1-3-11-23(12-4-1)31-21-25-15-9-19-29(25)33(31)27-17-7-8-18-28(27)34-30-20-10-16-26(30)22-32(34)24-13-5-2-6-14-24;/h1-8,11-14,17-18,25-26H,9-10,15-16,19-22H2;1H4/t25-,26-,33?,34?;/m0./s1
InChIKeyVKZVWPGCXYIAJQ-WJLKOFJRSA-N
MW502.58 g/mol
LogP6.17
Rot. Bonds4

About (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane

(3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane (PubChem CID 161327823) has the molecular formula C29H36N4P2 and a molecular weight of 502.58 g/mol. Its IUPAC name is (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane.

Molecular Properties

Compound Name(3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane
PubChem CID161327823
Molecular FormulaC29H36N4P2
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name(3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane
SMILESC.c1ccc(N2C[C@@H]3CCCN3P2c2ccccc2P2N(c3ccccc3)C[C@@H]3CCCN32)cc1
InChIInChI=1S/C28H32N4P2.CH4/c1-3-11-23(12-4-1)31-21-25-15-9-19-29(25)33(31)27-17-7-8-18-28(27)34-30-20-10-16-26(30)22-32(34)24-13-5-2-6-14-24;/h1-8,11-14,17-18,25-26H,9-10,15-16,19-22H2;1H4/t25-,26-,33?,34?;/m0./s1
InChIKeyVKZVWPGCXYIAJQ-WJLKOFJRSA-N
XLogP6.17
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane with MolForge

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Related Compounds

2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol
CID 11674330
(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 177458267
(3aS)-2-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 177398662
(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 101453662
CID 11705004
CID 11705004
(3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole
CID 71773588
CID 11490149
CID 11490149
(3aS)-2-phenyl-1-[2-(2-phenylethyl)quinolin-8-yl]oxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 177464451
(7aS)-2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 141032267
3-methoxy-1-phenylpiperidine
CID 70382121
1-cycloheptyl-4-phenylpiperazine
CID 2846720
(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 11242704

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane?
The IUPAC name of (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane (CID 161327823) is (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane.
What is the SMILES notation for (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane?
The canonical SMILES for (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane is C.c1ccc(N2C[C@@H]3CCCN3P2c2ccccc2P2N(c3ccccc3)C[C@@H]3CCCN32)cc1.
What is the InChIKey of (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane?
The InChIKey is VKZVWPGCXYIAJQ-WJLKOFJRSA-N. The full InChI is InChI=1S/C28H32N4P2.CH4/c1-3-11-23(12-4-1)31-21-25-15-9-19-29(25)33(31)27-17-7-8-18-28(27)34-30-20-10-16-26(30)22-32(34)24-13-5-2-6-14-24;/h1-8,11-14,17-18,25-26H,9-10,15-16,19-22H2;1H4/t25-,26-,33?,34?;/m0./s1.
What are the key properties of (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane?
(3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane has a molecular weight of 502.58 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane is sourced from PubChem (CID 161327823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).