2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C27H17P — CID 135081836

IUPAC2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1ccc(-c2c3c(ccc4ccccc43)pc3ccc4ccccc4c23)cc1
InChIInChI=1S/C27H17P/c1-2-10-20(11-3-1)25-26-21-12-6-4-8-18(21)14-16-23(26)28-24-17-15-19-9-5-7-13-22(19)27(24)25/h1-17H
InChIKeyVLWKCWJRLNBUAH-UHFFFAOYSA-N
MW372.41 g/mol
LogP8.55
Rot. Bonds1

About 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 135081836) has the molecular formula C27H17P and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID135081836
Molecular FormulaC27H17P
Molecular Weight372.41 g/mol
Exact Mass372.11
IUPAC Name2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1ccc(-c2c3c(ccc4ccccc43)pc3ccc4ccccc4c23)cc1
InChIInChI=1S/C27H17P/c1-2-10-20(11-3-1)25-26-21-12-6-4-8-18(21)14-16-23(26)28-24-17-15-19-9-5-7-13-22(19)27(24)25/h1-17H
InChIKeyVLWKCWJRLNBUAH-UHFFFAOYSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.41
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 164754288
1,2-diphenylnaphthalene
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chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene
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1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
(1-phenylnaphthalen-2-yl)phosphane;hydrochloride
CID 175012794
CID 102085627
CID 102085627
CID 168993874
CID 168993874
9-phenanthren-3-yl-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
CID 163801714
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
CID 59760658
7-naphthalen-1-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 58535980

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 135081836) is 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is c1ccc(-c2c3c(ccc4ccccc43)pc3ccc4ccccc4c23)cc1.
What is the InChIKey of 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is VLWKCWJRLNBUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17P/c1-2-10-20(11-3-1)25-26-21-12-6-4-8-18(21)14-16-23(26)28-24-17-15-19-9-5-7-13-22(19)27(24)25/h1-17H.
What are the key properties of 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 372.41 g/mol, XLogP of 8.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 135081836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).