8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene

C40H32 — CID 145376392

IUPAC8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene
SMILESC/C=C\C(=C/C)c1c(C2=CCCC=C2)c(-c2ccccc2)c(-c2ccccc2)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C40H32/c1-3-16-27(4-2)35-36(29-17-8-5-9-18-29)37(30-19-10-6-11-20-30)38(31-21-12-7-13-22-31)40-33-26-15-24-28-23-14-25-32(34(28)33)39(35)40/h3-4,6-8,10-26H,5,9H2,1-2H3/b16-3-,27-4+
InChIKeyKDMBCQSUJQVCRS-NCASPDNCSA-N
MW512.70 g/mol
LogP11.53
Rot. Bonds5

About 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene

8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene (PubChem CID 145376392) has the molecular formula C40H32 and a molecular weight of 512.70 g/mol. Its IUPAC name is 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene.

Molecular Properties

Compound Name8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene
PubChem CID145376392
Molecular FormulaC40H32
Molecular Weight512.70 g/mol
Exact Mass512.25
IUPAC Name8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene
SMILESC/C=C\C(=C/C)c1c(C2=CCCC=C2)c(-c2ccccc2)c(-c2ccccc2)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C40H32/c1-3-16-27(4-2)35-36(29-17-8-5-9-18-29)37(30-19-10-6-11-20-30)38(31-21-12-7-13-22-31)40-33-26-15-24-28-23-14-25-32(34(28)33)39(35)40/h3-4,6-8,10-26H,5,9H2,1-2H3/b16-3-,27-4+
InChIKeyKDMBCQSUJQVCRS-NCASPDNCSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 511.53
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

1-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-phenylnaphthalene
CID 174100337
1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene
CID 142382583
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline
CID 144906503
1-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylbenzene
CID 174079697
2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]quinazoline
CID 137418785
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene
CID 172627543
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne
CID 142034802
9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene
CID 145267303

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene?
The IUPAC name of 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene (CID 145376392) is 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene.
What is the SMILES notation for 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene?
The canonical SMILES for 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene is C/C=C\C(=C/C)c1c(C2=CCCC=C2)c(-c2ccccc2)c(-c2ccccc2)c2c1-c1cccc3cccc-2c13.
What is the InChIKey of 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene?
The InChIKey is KDMBCQSUJQVCRS-NCASPDNCSA-N. The full InChI is InChI=1S/C40H32/c1-3-16-27(4-2)35-36(29-17-8-5-9-18-29)37(30-19-10-6-11-20-30)38(31-21-12-7-13-22-31)40-33-26-15-24-28-23-14-25-32(34(28)33)39(35)40/h3-4,6-8,10-26H,5,9H2,1-2H3/b16-3-,27-4+.
What are the key properties of 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene?
8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene has a molecular weight of 512.70 g/mol, XLogP of 11.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene is sourced from PubChem (CID 145376392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).