(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane

C29H27PS — CID 102357322

IUPAC(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane
SMILESCC(C)(C)SC1C=CC=C1P(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C29H27PS/c1-29(2,3)31-28-20-10-19-27(28)30(25-17-8-13-21-11-4-6-15-23(21)25)26-18-9-14-22-12-5-7-16-24(22)26/h4-20,28H,1-3H3
InChIKeyBASQIDHDDSADOY-UHFFFAOYSA-N
MW438.58 g/mol
LogP7.78
Rot. Bonds4

About (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane

(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane (PubChem CID 102357322) has the molecular formula C29H27PS and a molecular weight of 438.58 g/mol. Its IUPAC name is (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane.

Molecular Properties

Compound Name(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane
PubChem CID102357322
Molecular FormulaC29H27PS
Molecular Weight438.58 g/mol
Exact Mass438.16
IUPAC Name(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane
SMILESCC(C)(C)SC1C=CC=C1P(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C29H27PS/c1-29(2,3)31-28-20-10-19-27(28)30(25-17-8-13-21-11-4-6-15-23(21)25)26-18-9-14-22-12-5-7-16-24(22)26/h4-20,28H,1-3H3
InChIKeyBASQIDHDDSADOY-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane?
The IUPAC name of (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane (CID 102357322) is (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane.
What is the SMILES notation for (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane?
The canonical SMILES for (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane is CC(C)(C)SC1C=CC=C1P(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane?
The InChIKey is BASQIDHDDSADOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27PS/c1-29(2,3)31-28-20-10-19-27(28)30(25-17-8-13-21-11-4-6-15-23(21)25)26-18-9-14-22-12-5-7-16-24(22)26/h4-20,28H,1-3H3.
What are the key properties of (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane?
(5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane has a molecular weight of 438.58 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butylsulfanylcyclopenta-1,3-dien-1-yl)-dinaphthalen-1-ylphosphane is sourced from PubChem (CID 102357322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).