4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene

C40H36 — CID 123866337

IUPAC4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene
SMILESCCC1=C2C=CC3=C(c4c5c(c(C6=CC=CCC6)c6ccccc46)=CCCC=5)CCC=C3C2Cc2ccccc21
InChIInChI=1S/C40H36/c1-2-28-29-16-7-6-15-27(29)25-38-30-21-12-22-33(32(30)24-23-31(28)38)40-36-19-10-8-17-34(36)39(26-13-4-3-5-14-26)35-18-9-11-20-37(35)40/h3-4,6-8,10,13,15-21,23-24,38H,2,5,9,11-12,14,22,25H2,1H3
InChIKeyYZTUULYGRMTUGN-UHFFFAOYSA-N
MW516.73 g/mol
LogP9.01
Rot. Bonds3

About 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene

4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene (PubChem CID 123866337) has the molecular formula C40H36 and a molecular weight of 516.73 g/mol. Its IUPAC name is 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene.

Molecular Properties

Compound Name4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene
PubChem CID123866337
Molecular FormulaC40H36
Molecular Weight516.73 g/mol
Exact Mass516.28
IUPAC Name4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene
SMILESCCC1=C2C=CC3=C(c4c5c(c(C6=CC=CCC6)c6ccccc46)=CCCC=5)CCC=C3C2Cc2ccccc21
InChIInChI=1S/C40H36/c1-2-28-29-16-7-6-15-27(29)25-38-30-21-12-22-33(32(30)24-23-31(28)38)40-36-19-10-8-17-34(36)39(26-13-4-3-5-14-26)35-18-9-11-20-37(35)40/h3-4,6-8,10,13,15-21,23-24,38H,2,5,9,11-12,14,22,25H2,1H3
InChIKeyYZTUULYGRMTUGN-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[10-(2,3,11,11a,12,12a-hexahydrobenzo[a]anthracen-4-yl)-2,3-dihydroanthracen-9-yl]-6,6a,7,7a,8,9-hexahydrobenzo[a]anthracene
CID 123445001
11-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-1,12b-dihydrobenzo[a]anthracene
CID 123829528
2-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-naphthalen-1-yldibenzofuran
CID 166737765
9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene
CID 140704038
2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine
CID 70876967
4-[10-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-1,2-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-ol
CID 163875328
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-(3,4,4a,5-tetrahydronaphthalen-2-yl)-2,3-dihydroanthracene
CID 123175612
2-[4-[3-[4-(2-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-1,1-dimethyl-3,4-diphenylsilole
CID 143539864
10-cyclohexa-1,3-dien-1-yl-6-[3-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[10-[10-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-2-[9,10-di(cyclohexa-1,3-dien-1-yl)-2,3-dihydroanthracen-2-yl]-9-phenyl-2,3-dihydroanthracene
CID 123479089
9-cyclohexa-1,3-dien-1-yl-10-[4-(8-methylnon-8-enyl)phenyl]anthracene
CID 143236459
6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
CID 88562000
9-ethyl-1H-fluorene;methane
CID 142105135

Frequently Asked Questions

What is the IUPAC name of 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene?
The IUPAC name of 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene (CID 123866337) is 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene.
What is the SMILES notation for 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene?
The canonical SMILES for 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene is CCC1=C2C=CC3=C(c4c5c(c(C6=CC=CCC6)c6ccccc46)=CCCC=5)CCC=C3C2Cc2ccccc21.
What is the InChIKey of 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene?
The InChIKey is YZTUULYGRMTUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36/c1-2-28-29-16-7-6-15-27(29)25-38-30-21-12-22-33(32(30)24-23-31(28)38)40-36-19-10-8-17-34(36)39(26-13-4-3-5-14-26)35-18-9-11-20-37(35)40/h3-4,6-8,10,13,15-21,23-24,38H,2,5,9,11-12,14,22,25H2,1H3.
What are the key properties of 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene?
4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene has a molecular weight of 516.73 g/mol, XLogP of 9.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene is sourced from PubChem (CID 123866337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).