5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C34H22 — CID 134958577

IUPAC5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2c4ccccc4ccc32)cc1
InChIInChI=1S/C34H22/c1-3-9-23(10-4-1)26-16-18-29-30-19-15-25-13-7-8-14-28(25)34(30)31-20-17-27(22-33(31)32(29)21-26)24-11-5-2-6-12-24/h1-22H
InChIKeyLKGBBPOUKKZLRC-UHFFFAOYSA-N
MW430.55 g/mol
LogP9.63
Rot. Bonds2

About 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 134958577) has the molecular formula C34H22 and a molecular weight of 430.55 g/mol. Its IUPAC name is 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID134958577
Molecular FormulaC34H22
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2c4ccccc4ccc32)cc1
InChIInChI=1S/C34H22/c1-3-9-23(10-4-1)26-16-18-29-30-19-15-25-13-7-8-14-28(25)34(30)31-20-17-27(22-33(31)32(29)21-26)24-11-5-2-6-12-24/h1-22H
InChIKeyLKGBBPOUKKZLRC-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 59.63
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

2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134577277
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-(3,5-diphenylphenyl)-4-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-6-phenyl-1,3,5-triazine
CID 134577270
10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629422
21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123705778
9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 140710773
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167410396
2,7-bis(3-phenylphenyl)benzo[c]phenanthrene
CID 140710635
10-naphthalen-2-yl-21-(3-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629405
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene
CID 123834956
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192

Frequently Asked Questions

What is the IUPAC name of 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 134958577) is 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2c4ccccc4ccc32)cc1.
What is the InChIKey of 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is LKGBBPOUKKZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22/c1-3-9-23(10-4-1)26-16-18-29-30-19-15-25-13-7-8-14-28(25)34(30)31-20-17-27(22-33(31)32(29)21-26)24-11-5-2-6-12-24/h1-22H.
What are the key properties of 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 430.55 g/mol, XLogP of 9.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 134958577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).