6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene

C30H20Cl4 — CID 101012760

IUPAC6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene
SMILESClC(Cl)C1=C(C(Cl)Cl)C2=C(c3ccccc3)C=CC=C(c3ccccc3)C2=c2ccccc2=C1
InChIInChI=1S/C30H20Cl4/c31-29(32)25-18-21-14-7-8-15-24(21)26-22(19-10-3-1-4-11-19)16-9-17-23(20-12-5-2-6-13-20)27(26)28(25)30(33)34/h1-18,29-30H
InChIKeyNQHKVWXQTMUNAI-UHFFFAOYSA-N
MW522.30 g/mol
LogP7.64
Rot. Bonds4

About 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene

6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene (PubChem CID 101012760) has the molecular formula C30H20Cl4 and a molecular weight of 522.30 g/mol. Its IUPAC name is 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene.

Molecular Properties

Compound Name6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene
PubChem CID101012760
Molecular FormulaC30H20Cl4
Molecular Weight522.30 g/mol
Exact Mass520.03
IUPAC Name6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene
SMILESClC(Cl)C1=C(C(Cl)Cl)C2=C(c3ccccc3)C=CC=C(c3ccccc3)C2=c2ccccc2=C1
InChIInChI=1S/C30H20Cl4/c31-29(32)25-18-21-14-7-8-15-24(21)26-22(19-10-3-1-4-11-19)16-9-17-23(20-12-5-2-6-13-20)27(26)28(25)30(33)34/h1-18,29-30H
InChIKeyNQHKVWXQTMUNAI-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.30
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

indeno[1,2-a]indene
CID 4904586
5H-cyclopenta[a]fluoren-4-one
CID 141447981
(1Z)-2,2-dimethyl-1-(2-phenylcyclopenta-2,4-dien-1-ylidene)propane-1-thiolate
CID 162398099
pentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 177452686
(7E)-1,2-dichloro-7-(2,3-dichloro-4,7-diphenylcyclohepta-2,4,6-trien-1-ylidene)-3,6-diphenylcyclohepta-1,3,5-triene
CID 6312790
cyclobutadienylbenzene
CID 86042442
7,9-diphenyl-9cH-cyclopenta[a]acenaphthylene
CID 14023518
(6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium
CID 102513920
1,1-dibromo-2,5-diphenyltellurophene
CID 139120924
(3E)-1-phenyl-3-(3-phenylinden-1-ylidene)indene
CID 11315014
tris(dichloromethyl)-triphenylphosphaniumylboranuide
CID 134904358
dichloromethylbenzene;ethene
CID 157063786

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene?
The IUPAC name of 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene (CID 101012760) is 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene.
What is the SMILES notation for 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene?
The canonical SMILES for 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene is ClC(Cl)C1=C(C(Cl)Cl)C2=C(c3ccccc3)C=CC=C(c3ccccc3)C2=c2ccccc2=C1.
What is the InChIKey of 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene?
The InChIKey is NQHKVWXQTMUNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl4/c31-29(32)25-18-21-14-7-8-15-24(21)26-22(19-10-3-1-4-11-19)16-9-17-23(20-12-5-2-6-13-20)27(26)28(25)30(33)34/h1-18,29-30H.
What are the key properties of 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene?
6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene has a molecular weight of 522.30 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(dichloromethyl)-8,12-diphenylbenzo[a]heptalene is sourced from PubChem (CID 101012760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).