[4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone

C44H47NO2 — CID 91559503

IUPAC[4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone
SMILESO=C(C1=CCC(C2C=C(C3=CC=C(C(=O)C4=CCCC=C4)CC3)CC(C3=CCC(NC4C=CC=CC4)C=C3)C2)C=C1)C1=CC=CCC1
InChIInChI=1S/C44H47NO2/c46-43(34-10-4-1-5-11-34)36-20-16-31(17-21-36)38-28-39(32-18-22-37(23-19-32)44(47)35-12-6-2-7-13-35)30-40(29-38)33-24-26-42(27-25-33)45-41-14-8-3-9-15-41/h1,3-4,6,8-10,12-14,16,18,20-22,24-26,28,31,38,40-42,45H,2,5,7,11,15,17,19,23,27,29-30H2
InChIKeyWSLYULQHUGKCMZ-UHFFFAOYSA-N
MW621.87 g/mol
LogP9.51
Rot. Bonds9

About [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone

[4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone (PubChem CID 91559503) has the molecular formula C44H47NO2 and a molecular weight of 621.87 g/mol. Its IUPAC name is [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone
PubChem CID91559503
Molecular FormulaC44H47NO2
Molecular Weight621.87 g/mol
Exact Mass621.36
IUPAC Name[4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone
SMILESO=C(C1=CCC(C2C=C(C3=CC=C(C(=O)C4=CCCC=C4)CC3)CC(C3=CCC(NC4C=CC=CC4)C=C3)C2)C=C1)C1=CC=CCC1
InChIInChI=1S/C44H47NO2/c46-43(34-10-4-1-5-11-34)36-20-16-31(17-21-36)38-28-39(32-18-22-37(23-19-32)44(47)35-12-6-2-7-13-35)30-40(29-38)33-24-26-42(27-25-33)45-41-14-8-3-9-15-41/h1,3-4,6,8-10,12-14,16,18,20-22,24-26,28,31,38,40-42,45H,2,5,7,11,15,17,19,23,27,29-30H2
InChIKeyWSLYULQHUGKCMZ-UHFFFAOYSA-N
XLogP9.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone with MolForge

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Related Compounds

(5-Cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-1,4-dien-1-yl)-[3-[5-[6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-4-[5-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]methanone
CID 123401574
2-[5-[3-(Methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one
CID 123455969
(1R,9R,13E)-1-amino-13-ethylidene-11-methyltricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one;(1R,10R)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
CID 160434932

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone?
The IUPAC name of [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone (CID 91559503) is [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone.
What is the SMILES notation for [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone?
The canonical SMILES for [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone is O=C(C1=CCC(C2C=C(C3=CC=C(C(=O)C4=CCCC=C4)CC3)CC(C3=CCC(NC4C=CC=CC4)C=C3)C2)C=C1)C1=CC=CCC1.
What is the InChIKey of [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone?
The InChIKey is WSLYULQHUGKCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47NO2/c46-43(34-10-4-1-5-11-34)36-20-16-31(17-21-36)38-28-39(32-18-22-37(23-19-32)44(47)35-12-6-2-7-13-35)30-40(29-38)33-24-26-42(27-25-33)45-41-14-8-3-9-15-41/h1,3-4,6,8-10,12-14,16,18,20-22,24-26,28,31,38,40-42,45H,2,5,7,11,15,17,19,23,27,29-30H2.
What are the key properties of [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone?
[4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone has a molecular weight of 621.87 g/mol, XLogP of 9.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone is sourced from PubChem (CID 91559503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).