3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline

C44H29ClN2 — CID 142296858

IUPAC3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline
SMILESClc1cc(-c2ccccc2-c2cnc3c(c2)CCc2ccccc2-3)cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)c1
InChIInChI=1S/C44H29ClN2/c45-36-24-32(37-11-5-7-13-39(37)34-21-30-19-17-28-9-1-3-15-41(28)43(30)46-26-34)23-33(25-36)38-12-6-8-14-40(38)35-22-31-20-18-29-10-2-4-16-42(29)44(31)47-27-35/h1-17,19,21-27H,18,20H2
InChIKeyDVEYHVMZHAIQJF-UHFFFAOYSA-N
MW621.18 g/mol
LogP11.87
Rot. Bonds4

About 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline

3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline (PubChem CID 142296858) has the molecular formula C44H29ClN2 and a molecular weight of 621.18 g/mol. Its IUPAC name is 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline.

Molecular Properties

Compound Name3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline
PubChem CID142296858
Molecular FormulaC44H29ClN2
Molecular Weight621.18 g/mol
Exact Mass620.20
IUPAC Name3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline
SMILESClc1cc(-c2ccccc2-c2cnc3c(c2)CCc2ccccc2-3)cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)c1
InChIInChI=1S/C44H29ClN2/c45-36-24-32(37-11-5-7-13-39(37)34-21-30-19-17-28-9-1-3-15-41(28)43(30)46-26-34)23-33(25-36)38-12-6-8-14-40(38)35-22-31-20-18-29-10-2-4-16-42(29)44(31)47-27-35/h1-17,19,21-27H,18,20H2
InChIKeyDVEYHVMZHAIQJF-UHFFFAOYSA-N
XLogP11.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 160781562
CID 160781562
iridium;3-methylbenzo[h]quinoline;3-methyl-6,10-dihydro-5H-benzo[h]quinolin-10-ide
CID 158614986
9,10-dihydrophenanthrene;phenanthrene
CID 159340402
3-(2-chlorophenyl)phenanthro[9,10-b]pyridine
CID 167363061
3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
CID 171459902
3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 152653815
3-(3-pyridin-2-ylphenyl)benzo[h]quinoline
CID 176728682
8-[2-[3-[3-[3,5-bis[2-(5,6-dihydrobenzo[h]quinolin-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-5-[2-(5,6-dihydrobenzo[h]quinolin-8-yl)phenyl]phenyl]phenyl]-5,6-dihydrobenzo[h]quinoline
CID 139524681
14-[2-[3,5-bis(2-benzo[h][1,6]naphthyridin-8-ylphenyl)phenyl]phenyl]-9,9-dimethyl-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene
CID 145132313
3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline
CID 137458731
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-5,6-dihydrobenzo[h]quinoline
CID 153275999
2-(3-chloro-5-phenylphenyl)phenanthrene
CID 156891659

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline?
The IUPAC name of 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline (CID 142296858) is 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline.
What is the SMILES notation for 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline?
The canonical SMILES for 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline is Clc1cc(-c2ccccc2-c2cnc3c(c2)CCc2ccccc2-3)cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)c1.
What is the InChIKey of 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline?
The InChIKey is DVEYHVMZHAIQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29ClN2/c45-36-24-32(37-11-5-7-13-39(37)34-21-30-19-17-28-9-1-3-15-41(28)43(30)46-26-34)23-33(25-36)38-12-6-8-14-40(38)35-22-31-20-18-29-10-2-4-16-42(29)44(31)47-27-35/h1-17,19,21-27H,18,20H2.
What are the key properties of 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline?
3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline has a molecular weight of 621.18 g/mol, XLogP of 11.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline is sourced from PubChem (CID 142296858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).