2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene

C21H11Cl5 — CID 10983050

IUPAC2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILESClc1c(Cl)c(Cl)c(C2c3ccccc3C=Cc3ccccc32)c(Cl)c1Cl
InChIInChI=1S/C21H11Cl5/c22-17-16(18(23)20(25)21(26)19(17)24)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H
InChIKeyPTBIWARULLAHEG-UHFFFAOYSA-N
MW440.58 g/mol
LogP8.62
Rot. Bonds1

About 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene

2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene (PubChem CID 10983050) has the molecular formula C21H11Cl5 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
PubChem CID10983050
Molecular FormulaC21H11Cl5
Molecular Weight440.58 g/mol
Exact Mass437.93
IUPAC Name2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILESClc1c(Cl)c(Cl)c(C2c3ccccc3C=Cc3ccccc32)c(Cl)c1Cl
InChIInChI=1S/C21H11Cl5/c22-17-16(18(23)20(25)21(26)19(17)24)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H
InChIKeyPTBIWARULLAHEG-UHFFFAOYSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine
CID 4576282
1H-inden-1-amine
CID 14298803
3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 4224088
(1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 95564315
2-cyclohexyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 134854212
1-methanidyl-1H-indene;zirconium
CID 172710761
N-methyl-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
CID 102513812
2-methylidene-1-naphthalen-1-yl-1H-naphthalene
CID 100956887
2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 11825347
(1S)-1-phenyl-1H-indene
CID 86309914
1H-isochromen-1-ol
CID 69025900
1-chloro-1H-indene;titanium;dihydrochloride
CID 174637282

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene (CID 10983050) is 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene.
What is the SMILES notation for 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The canonical SMILES for 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene is Clc1c(Cl)c(Cl)c(C2c3ccccc3C=Cc3ccccc32)c(Cl)c1Cl.
What is the InChIKey of 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The InChIKey is PTBIWARULLAHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl5/c22-17-16(18(23)20(25)21(26)19(17)24)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H.
What are the key properties of 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene has a molecular weight of 440.58 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 2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene is sourced from PubChem (CID 10983050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).