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

C28H17Cl — CID 177100175

IUPAC9-(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
SMILESClc1ccccc1-c1cc2ccc3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C28H17Cl/c29-26-12-6-5-10-23(26)25-17-20-16-15-19-14-13-18-7-1-2-8-21(18)27(19)28(20)24-11-4-3-9-22(24)25/h1-17H
InChIKeyJKEAFIAMCGLHKS-UHFFFAOYSA-N
MW388.90 g/mol
LogP8.62
Rot. Bonds1

About 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

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 (PubChem CID 177100175) has the molecular formula C28H17Cl and a molecular weight of 388.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID177100175
Molecular FormulaC28H17Cl
Molecular Weight388.90 g/mol
Exact Mass388.10
IUPAC Name9-(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
SMILESClc1ccccc1-c1cc2ccc3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C28H17Cl/c29-26-12-6-5-10-23(26)25-17-20-16-15-19-14-13-18-7-1-2-8-21(18)27(19)28(20)24-11-4-3-9-22(24)25/h1-17H
InChIKeyJKEAFIAMCGLHKS-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-(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 with MolForge

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Related Compounds

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
9,19,29-tris[2-(2-chlorophenyl)phenyl]heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene
CID 132507939
12-[2-(2-chlorophenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170664600
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674
(2-pyren-4-ylphenyl)methanamine
CID 150408947
9-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166918306
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
1-pyren-4-ylpyrene
CID 71343129
10-(2-chlorophenyl)-2-phenylphenanthrene
CID 172565671
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccccc1-c1cc2ccc3ccc4ccccc4c3c2c2ccccc12.
What is the InChIKey of 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?
The InChIKey is JKEAFIAMCGLHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl/c29-26-12-6-5-10-23(26)25-17-20-16-15-19-14-13-18-7-1-2-8-21(18)27(19)28(20)24-11-4-3-9-22(24)25/h1-17H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 177100175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).