9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene

C42H34 — CID 123946931

IUPAC9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene
SMILESC=CC=C(C=C)C1C=C(c2ccccc2)C=C(C2=c3ccccc3=C(c3cccc4ccccc34)C3C=CC=CC23)C1
InChIInChI=1S/C42H34/c1-3-15-29(4-2)32-26-33(30-16-6-5-7-17-30)28-34(27-32)41-37-21-10-12-23-39(37)42(40-24-13-11-22-38(40)41)36-25-14-19-31-18-8-9-20-35(31)36/h3-26,28,32,37,39H,1-2,27H2
InChIKeyAYZMEEVYGJTBJD-UHFFFAOYSA-N
MW538.73 g/mol
LogP8.89
Rot. Bonds6

About 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene

9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene (PubChem CID 123946931) has the molecular formula C42H34 and a molecular weight of 538.73 g/mol. Its IUPAC name is 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene.

Molecular Properties

Compound Name9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene
PubChem CID123946931
Molecular FormulaC42H34
Molecular Weight538.73 g/mol
Exact Mass538.27
IUPAC Name9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene
SMILESC=CC=C(C=C)C1C=C(c2ccccc2)C=C(C2=c3ccccc3=C(c3cccc4ccccc34)C3C=CC=CC23)C1
InChIInChI=1S/C42H34/c1-3-15-29(4-2)32-26-33(30-16-6-5-7-17-30)28-34(27-32)41-37-21-10-12-23-39(37)42(40-24-13-11-22-38(40)41)36-25-14-19-31-18-8-9-20-35(31)36/h3-26,28,32,37,39H,1-2,27H2
InChIKeyAYZMEEVYGJTBJD-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[5-[10-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]-3-phenylcyclohexa-1,5-dien-1-yl]phenyl]-9-[10-[4-[2-(4-naphthalen-1-ylphenyl)ethenyl]phenyl]anthracen-9-yl]anthracene
CID 123508639
9-[7-(8a,9-dihydrophenanthren-9-yl)-1,7,8,8a-tetrahydronaphthalen-2-yl]-10-naphthalen-1-yl-4a,9a-dihydroanthracene;9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-naphthalen-1-yl-10-(3-phenylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenylphenyl)anthracene
CID 161076468
3-[10-[4-[2-(4-naphthalen-1-yl-4a,8a-dihydronaphthalen-1-yl)ethenyl]phenyl]-4a,9a-dihydroanthracen-9-yl]fluoranthene
CID 123930416
3-[10-(2-phenylphenyl)-4a,9a-dihydroanthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 171421007
9-(6,7-dihydronaphthalen-1-yl)-10-(5-penta-2,4-dienyl-3-phenylcyclohexa-1,3-dien-1-yl)anthracene
CID 123142036
10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene
CID 90728902
9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene
CID 159326588
1-[3-(2-phenylethenyl)phenyl]naphthalene
CID 72533477
9-(4b,8a-dihydrophenanthren-9-yl)-10-(cyclodecapentaenyl)-4a,9a-dihydroanthracene
CID 123876130
(4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene
CID 140818670
5-methyl-1,3-diphenylcyclohexa-1,3-diene
CID 154531936
9-[4-[4-[10-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]-10-phenylanthracene
CID 91600105

Frequently Asked Questions

What is the IUPAC name of 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene?
The IUPAC name of 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene (CID 123946931) is 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene.
What is the SMILES notation for 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene?
The canonical SMILES for 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene is C=CC=C(C=C)C1C=C(c2ccccc2)C=C(C2=c3ccccc3=C(c3cccc4ccccc34)C3C=CC=CC23)C1.
What is the InChIKey of 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene?
The InChIKey is AYZMEEVYGJTBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34/c1-3-15-29(4-2)32-26-33(30-16-6-5-7-17-30)28-34(27-32)41-37-21-10-12-23-39(37)42(40-24-13-11-22-38(40)41)36-25-14-19-31-18-8-9-20-35(31)36/h3-26,28,32,37,39H,1-2,27H2.
What are the key properties of 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene?
9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene has a molecular weight of 538.73 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-hexa-1,3,5-trien-3-yl-3-phenylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-4a,9a-dihydroanthracene is sourced from PubChem (CID 123946931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).