5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

C22H12 — CID 162640084

IUPAC5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESc1ccc(-c2cc3c4cc2c2c3ccc3cccc4c32)cc1
InChIInChI=1S/C22H12/c1-2-5-13(6-3-1)17-11-18-16-10-9-14-7-4-8-15-19(18)12-20(17)22(16)21(14)15/h1-12H
InChIKeyRAUOCYDZXZCERZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP6.28
Rot. Bonds1

About 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (PubChem CID 162640084) has the molecular formula C22H12 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.

Molecular Properties

Compound Name5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
PubChem CID162640084
Molecular FormulaC22H12
Molecular Weight276.34 g/mol
Exact Mass276.09
IUPAC Name5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESc1ccc(-c2cc3c4cc2c2c3ccc3cccc4c32)cc1
InChIInChI=1S/C22H12/c1-2-5-13(6-3-1)17-11-18-16-10-9-14-7-4-8-15-19(18)12-20(17)22(16)21(14)15/h1-12H
InChIKeyRAUOCYDZXZCERZ-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.34
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 91537355
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
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CID 59629422
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CID 140785297
25-(2-phenylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene
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14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene
CID 140707300
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Frequently Asked Questions

What is the IUPAC name of 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The IUPAC name of 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (CID 162640084) is 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.
What is the SMILES notation for 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The canonical SMILES for 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is c1ccc(-c2cc3c4cc2c2c3ccc3cccc4c32)cc1.
What is the InChIKey of 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The InChIKey is RAUOCYDZXZCERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12/c1-2-5-13(6-3-1)17-11-18-16-10-9-14-7-4-8-15-19(18)12-20(17)22(16)21(14)15/h1-12H.
What are the key properties of 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene has a molecular weight of 276.34 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is sourced from PubChem (CID 162640084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).