3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine

C39H37BrN2 — CID 91390413

IUPAC3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
SMILESCC(C)CC1C=C(c2cccnc2)C=C(C2=CC(c3cccc(-c4cccnc4)c3)CC(c3cccc(Br)c3)=C2)C1C
InChIInChI=1S/C39H37BrN2/c1-26(2)16-33-18-36(32-12-7-15-42-25-32)23-39(27(33)3)37-20-34(19-35(21-37)30-10-5-13-38(40)22-30)29-9-4-8-28(17-29)31-11-6-14-41-24-31/h4-15,17-18,20-27,33-34H,16,19H2,1-3H3
InChIKeyHGXKVGQBIDQGES-UHFFFAOYSA-N
MW613.64 g/mol
LogP10.73
Rot. Bonds7

About 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine

3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine (PubChem CID 91390413) has the molecular formula C39H37BrN2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
PubChem CID91390413
Molecular FormulaC39H37BrN2
Molecular Weight613.64 g/mol
Exact Mass612.21
IUPAC Name3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
SMILESCC(C)CC1C=C(c2cccnc2)C=C(C2=CC(c3cccc(-c4cccnc4)c3)CC(c3cccc(Br)c3)=C2)C1C
InChIInChI=1S/C39H37BrN2/c1-26(2)16-33-18-36(32-12-7-15-42-25-32)23-39(27(33)3)37-20-34(19-35(21-37)30-10-5-13-38(40)22-30)29-9-4-8-28(17-29)31-11-6-14-41-24-31/h4-15,17-18,20-27,33-34H,16,19H2,1-3H3
InChIKeyHGXKVGQBIDQGES-UHFFFAOYSA-N
XLogP10.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine with MolForge

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Related Compounds

Zimelidine
CID 5365247
3-(6-Bromonaphthalen-2-yl)pyridine
CID 11558270
(2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
CID 5458656
1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
Zimelidine hydrochloride
CID 22313112
1-[3-[4-[4-[3-(3,4-Dimethylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]-3,4-dimethylpyridin-1-ium dibromide
CID 24743361
(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridin-4-ylpropylidene]hydroxylamine
CID 136166933
but-(2E)-en-1,4-diyl-1,1'-bis(4-(3-phenylpropyl)-pyridinium) dibromide (10)
CID 52914674
[3-(3-Bromo-phenyl)-3-pyridin-3-yl-allyl]-dimethyl-amine
CID 20478929
1-[5-[3,5-Bis[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-methylpyridin-1-ium tribromide
CID 23729472
(Z)-4-(4-bromophenyl)-N,N-dimethyl-4-pyridin-3-ylbut-3-en-1-amine
CID 44383358
4-Cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 52951935

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The IUPAC name of 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine (CID 91390413) is 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine is CC(C)CC1C=C(c2cccnc2)C=C(C2=CC(c3cccc(-c4cccnc4)c3)CC(c3cccc(Br)c3)=C2)C1C.
What is the InChIKey of 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The InChIKey is HGXKVGQBIDQGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37BrN2/c1-26(2)16-33-18-36(32-12-7-15-42-25-32)23-39(27(33)3)37-20-34(19-35(21-37)30-10-5-13-38(40)22-30)29-9-4-8-28(17-29)31-11-6-14-41-24-31/h4-15,17-18,20-27,33-34H,16,19H2,1-3H3.
What are the key properties of 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine has a molecular weight of 613.64 g/mol, XLogP of 10.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(3-bromophenyl)-3-[6-methyl-5-(2-methylpropyl)-3-pyridin-3-ylcyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine is sourced from PubChem (CID 91390413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).