(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

C32H29P — CID 101372622

IUPAC(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
SMILESCC[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)[C@H](CC)P1c1ccccc1
InChIInChI=1S/C32H29P/c1-3-29-27-20-18-22-12-8-10-16-25(22)31(27)32-26-17-11-9-13-23(26)19-21-28(32)30(4-2)33(29)24-14-6-5-7-15-24/h5-21,29-30H,3-4H2,1-2H3/t29-,30-/m0/s1
InChIKeyRROZBMNXYQFHCR-KYJUHHDHSA-N
MW444.56 g/mol
LogP9.38
Rot. Bonds3

About (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

(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 (PubChem CID 101372622) has the molecular formula C32H29P and a molecular weight of 444.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101372622
Molecular FormulaC32H29P
Molecular Weight444.56 g/mol
Exact Mass444.20
IUPAC Name(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
SMILESCC[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)[C@H](CC)P1c1ccccc1
InChIInChI=1S/C32H29P/c1-3-29-27-20-18-22-12-8-10-16-25(22)31(27)32-26-17-11-9-13-23(26)19-21-28(32)30(4-2)33(29)24-14-6-5-7-15-24/h5-21,29-30H,3-4H2,1-2H3/t29-,30-/m0/s1
InChIKeyRROZBMNXYQFHCR-KYJUHHDHSA-N
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(3R)-3-methyl-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 163151559
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
2-propyl-1-(2-propylnaphthalen-1-yl)naphthalene
CID 59336410
(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
ethane;methane;phenanthrene
CID 144939263
ethane;methane;phenanthrene
CID 144938954
1-phenyl-2-propylnaphthalene
CID 102463751
2-(2,2,3,3-tetramethylcyclopropyl)naphthalen-1-amine
CID 101443770
phenanthrene;toluene
CID 158347700
dichloro-ethyl-naphthalen-1-ylsilane
CID 90259567

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)[C@H](CC)P1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is RROZBMNXYQFHCR-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H29P/c1-3-29-27-20-18-22-12-8-10-16-25(22)31(27)32-26-17-11-9-13-23(26)19-21-28(32)30(4-2)33(29)24-14-6-5-7-15-24/h5-21,29-30H,3-4H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.56 g/mol, XLogP of 9.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101372622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).