9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C28H17Cl — CID 177100193

IUPAC9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESClc1ccc(-c2cc3ccc4ccc5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C28H17Cl/c29-22-15-13-19(14-16-22)26-17-21-12-11-20-10-9-18-5-1-2-6-23(18)27(20)28(21)25-8-4-3-7-24(25)26/h1-17H
InChIKeyCVDLJGDBOVHNDU-UHFFFAOYSA-N
MW388.90 g/mol
LogP8.62
Rot. Bonds1

About 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 177100193) has the molecular formula C28H17Cl and a molecular weight of 388.90 g/mol. Its IUPAC name is 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID177100193
Molecular FormulaC28H17Cl
Molecular Weight388.90 g/mol
Exact Mass388.10
IUPAC Name9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESClc1ccc(-c2cc3ccc4ccc5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C28H17Cl/c29-22-15-13-19(14-16-22)26-17-21-12-11-20-10-9-18-5-1-2-6-23(18)27(20)28(21)25-8-4-3-7-24(25)26/h1-17H
InChIKeyCVDLJGDBOVHNDU-UHFFFAOYSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene with MolForge

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Related Compounds

5-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 177100588
9-(6-chloro-9,9-dimethylfluoren-3-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177100625
9-(2-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177100175
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
1,3-bis(4-chlorophenyl)benzo[f]quinoline
CID 17201997
3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran
CID 121287519
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
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
4-phenanthren-9-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167410426
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 177100193) is 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is Clc1ccc(-c2cc3ccc4ccc5ccccc5c4c3c3ccccc23)cc1.
What is the InChIKey of 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is CVDLJGDBOVHNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl/c29-22-15-13-19(14-16-22)26-17-21-12-11-20-10-9-18-5-1-2-6-23(18)27(20)28(21)25-8-4-3-7-24(25)26/h1-17H.
What are the key properties of 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 388.90 g/mol, XLogP of 8.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 177100193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).