(12S)-12-benzyl-13-phenyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C35H27P — CID 101372626

IUPAC(12S)-12-benzyl-13-phenyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESc1ccc(C[C@H]2c3ccc4ccccc4c3-c3c(ccc4ccccc34)CP2c2ccccc2)cc1
InChIInChI=1S/C35H27P/c1-3-11-25(12-4-1)23-33-32-22-21-27-14-8-10-18-31(27)35(32)34-28(20-19-26-13-7-9-17-30(26)34)24-36(33)29-15-5-2-6-16-29/h1-22,33H,23-24H2/t33-,36?/m0/s1
InChIKeySJTMUEQOQBSGRV-LUEXLKCISA-N
MW478.58 g/mol
LogP9.26
Rot. Bonds3

About (12S)-12-benzyl-13-phenyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

(12S)-12-benzyl-13-phenyl-13-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 101372626) has the molecular formula C35H27P and a molecular weight of 478.58 g/mol. Its IUPAC name is (12S)-12-benzyl-13-phenyl-13-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 Name(12S)-12-benzyl-13-phenyl-13-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 CID101372626
Molecular FormulaC35H27P
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name(12S)-12-benzyl-13-phenyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESc1ccc(C[C@H]2c3ccc4ccccc4c3-c3c(ccc4ccccc34)CP2c2ccccc2)cc1
InChIInChI=1S/C35H27P/c1-3-11-25(12-4-1)23-33-32-22-21-27-14-8-10-18-31(27)35(32)34-28(20-19-26-13-7-9-17-30(26)34)24-36(33)29-15-5-2-6-16-29/h1-22,33H,23-24H2/t33-,36?/m0/s1
InChIKeySJTMUEQOQBSGRV-LUEXLKCISA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (12S)-12-benzyl-13-phenyl-13-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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Related Compounds

(12S,14S)-12,14-diethyl-13-phenyl-13-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 101372622
2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-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]methyl]pyridine
CID 57407981
N,N-diethyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 11280547
bis(13-cyclopenta-2,4-dien-1-yl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene);iron
CID 170907168
(12R)-12-[(12R)-13-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]-13-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 143731061
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
5-methylbenzo[b]phosphindole;13-methyl-13-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 158966433
13-(2,3,4,5,6-pentadeuteriophenyl)-13-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 12990043
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
cis-(1R,2S)-1-N,2-N-bis(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexane-1,2-diamine
CID 101184623
13λ4-selenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 10523489
N-(3,5-dimethylphenyl)-N-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 134957324

Frequently Asked Questions

What is the IUPAC name of (12S)-12-benzyl-13-phenyl-13-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 (12S)-12-benzyl-13-phenyl-13-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 101372626) is (12S)-12-benzyl-13-phenyl-13-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 (12S)-12-benzyl-13-phenyl-13-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 (12S)-12-benzyl-13-phenyl-13-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 c1ccc(C[C@H]2c3ccc4ccccc4c3-c3c(ccc4ccccc34)CP2c2ccccc2)cc1.
What is the InChIKey of (12S)-12-benzyl-13-phenyl-13-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 SJTMUEQOQBSGRV-LUEXLKCISA-N. The full InChI is InChI=1S/C35H27P/c1-3-11-25(12-4-1)23-33-32-22-21-27-14-8-10-18-31(27)35(32)34-28(20-19-26-13-7-9-17-30(26)34)24-36(33)29-15-5-2-6-16-29/h1-22,33H,23-24H2/t33-,36?/m0/s1.
What are the key properties of (12S)-12-benzyl-13-phenyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
(12S)-12-benzyl-13-phenyl-13-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 478.58 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-benzyl-13-phenyl-13-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 101372626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).