13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C23H19PS — CID 21052126

IUPAC13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCP1(=S)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C23H19PS/c1-24(25)14-18-12-10-16-6-2-4-8-20(16)22(18)23-19(15-24)13-11-17-7-3-5-9-21(17)23/h2-13H,14-15H2,1H3
InChIKeyNCVQVWCOJGNAJL-UHFFFAOYSA-N
MW358.45 g/mol
LogP6.78
Rot. Bonds

About 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 21052126) has the molecular formula C23H19PS and a molecular weight of 358.45 g/mol. Its IUPAC name is 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID21052126
Molecular FormulaC23H19PS
Molecular Weight358.45 g/mol
Exact Mass358.09
IUPAC Name13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCP1(=S)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C23H19PS/c1-24(25)14-18-12-10-16-6-2-4-8-20(16)22(18)23-19(15-24)13-11-17-7-3-5-9-21(17)23/h2-13H,14-15H2,1H3
InChIKeyNCVQVWCOJGNAJL-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 21052126) is 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is CP1(=S)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.
What is the InChIKey of 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is NCVQVWCOJGNAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19PS/c1-24(25)14-18-12-10-16-6-2-4-8-20(16)22(18)23-19(15-24)13-11-17-7-3-5-9-21(17)23/h2-13H,14-15H2,1H3.
What are the key properties of 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 358.45 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 21052126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).