[(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane

C40H38P2S — CID 135069708

IUPAC[(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(c1ccccc1C)[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)CP1(=S)C(C)(C)C
InChIInChI=1S/C40H38P2S/c1-27-14-6-12-20-35(27)41(36-21-13-7-15-28(36)2)39-34-25-24-30-17-9-11-19-33(30)38(34)37-31(26-42(39,43)40(3,4)5)23-22-29-16-8-10-18-32(29)37/h6-25,39H,26H2,1-5H3/t39-,42?/m1/s1
InChIKeyQDJJEJLPYRIEFH-SJGWSWOZSA-N
MW612.76 g/mol
LogP11.20
Rot. Bonds3

About [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane

[(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane (PubChem CID 135069708) has the molecular formula C40H38P2S and a molecular weight of 612.76 g/mol. Its IUPAC name is [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane.

Molecular Properties

Compound Name[(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane
PubChem CID135069708
Molecular FormulaC40H38P2S
Molecular Weight612.76 g/mol
Exact Mass612.22
IUPAC Name[(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(c1ccccc1C)[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)CP1(=S)C(C)(C)C
InChIInChI=1S/C40H38P2S/c1-27-14-6-12-20-35(27)41(36-21-13-7-15-28(36)2)39-34-25-24-30-17-9-11-19-33(30)38(34)37-31(26-42(39,43)40(3,4)5)23-22-29-16-8-10-18-32(29)37/h6-25,39H,26H2,1-5H3/t39-,42?/m1/s1
InChIKeyQDJJEJLPYRIEFH-SJGWSWOZSA-N
XLogP11.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 511.20
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 [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane?
The IUPAC name of [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane (CID 135069708) is [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane.
What is the SMILES notation for [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane?
The canonical SMILES for [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane is Cc1ccccc1P(c1ccccc1C)[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)CP1(=S)C(C)(C)C.
What is the InChIKey of [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane?
The InChIKey is QDJJEJLPYRIEFH-SJGWSWOZSA-N. The full InChI is InChI=1S/C40H38P2S/c1-27-14-6-12-20-35(27)41(36-21-13-7-15-28(36)2)39-34-25-24-30-17-9-11-19-33(30)38(34)37-31(26-42(39,43)40(3,4)5)23-22-29-16-8-10-18-32(29)37/h6-25,39H,26H2,1-5H3/t39-,42?/m1/s1.
What are the key properties of [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane?
[(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane has a molecular weight of 612.76 g/mol, XLogP of 11.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R)-13-tert-butyl-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-decaen-12-yl]-bis(2-methylphenyl)phosphane is sourced from PubChem (CID 135069708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).