[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane

C30H26ClN2P — CID 76796467

IUPAC[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane
SMILESCN1CCCC1c1cnc(Cl)cc1P(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C30H26ClN2P/c1-33-18-8-15-26(33)25-20-32-30(31)19-29(25)34(27-16-6-11-21-9-2-4-13-23(21)27)28-17-7-12-22-10-3-5-14-24(22)28/h2-7,9-14,16-17,19-20,26H,8,15,18H2,1H3
InChIKeyYFIOWKXOJVIOAD-UHFFFAOYSA-N
MW480.98 g/mol
LogP6.57
Rot. Bonds4

About [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane

[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane (PubChem CID 76796467) has the molecular formula C30H26ClN2P and a molecular weight of 480.98 g/mol. Its IUPAC name is [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane.

Molecular Properties

Compound Name[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane
PubChem CID76796467
Molecular FormulaC30H26ClN2P
Molecular Weight480.98 g/mol
Exact Mass480.15
IUPAC Name[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane
SMILESCN1CCCC1c1cnc(Cl)cc1P(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C30H26ClN2P/c1-33-18-8-15-26(33)25-20-32-30(31)19-29(25)34(27-16-6-11-21-9-2-4-13-23(21)27)28-17-7-12-22-10-3-5-14-24(22)28/h2-7,9-14,16-17,19-20,26H,8,15,18H2,1H3
InChIKeyYFIOWKXOJVIOAD-UHFFFAOYSA-N
XLogP6.57
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane?
The IUPAC name of [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane (CID 76796467) is [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane.
What is the SMILES notation for [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane?
The canonical SMILES for [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane is CN1CCCC1c1cnc(Cl)cc1P(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane?
The InChIKey is YFIOWKXOJVIOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN2P/c1-33-18-8-15-26(33)25-20-32-30(31)19-29(25)34(27-16-6-11-21-9-2-4-13-23(21)27)28-17-7-12-22-10-3-5-14-24(22)28/h2-7,9-14,16-17,19-20,26H,8,15,18H2,1H3.
What are the key properties of [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane?
[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane has a molecular weight of 480.98 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-dinaphthalen-1-ylphosphane is sourced from PubChem (CID 76796467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).