7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene

C30H28 — CID 123230629

IUPAC7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene
SMILESC1=CCCC(C2=c3ccccc3=C(C3=CC=CCC3)C3C4=C(C=CC23)CCC=C4)=C1
InChIInChI=1S/C30H28/c1-3-12-22(13-4-1)28-25-17-9-10-18-26(25)29(23-14-5-2-6-15-23)30-24-16-8-7-11-21(24)19-20-27(28)30/h1-3,5,8-10,12,14,16-20,27,30H,4,6-7,11,13,15H2
InChIKeyHFFKULKVWCWVTO-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.00
Rot. Bonds2

About 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene

7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene (PubChem CID 123230629) has the molecular formula C30H28 and a molecular weight of 388.55 g/mol. Its IUPAC name is 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene.

Molecular Properties

Compound Name7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene
PubChem CID123230629
Molecular FormulaC30H28
Molecular Weight388.55 g/mol
Exact Mass388.22
IUPAC Name7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene
SMILESC1=CCCC(C2=c3ccccc3=C(C3=CC=CCC3)C3C4=C(C=CC23)CCC=C4)=C1
InChIInChI=1S/C30H28/c1-3-12-22(13-4-1)28-25-17-9-10-18-26(25)29(23-14-5-2-6-15-23)30-24-16-8-7-11-21(24)19-20-27(28)30/h1-3,5,8-10,12,14,16-20,27,30H,4,6-7,11,13,15H2
InChIKeyHFFKULKVWCWVTO-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

17,24-di(cyclohexa-1,3-dien-1-yl)hexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8(13),11,14,17,19,21,23-undecaene
CID 123536442
9-cyclohexa-1,3-dien-1-yl-10-(2-phenylcyclodeca-3,5,7-trien-1-yl)-4a,9a-dihydroanthracene
CID 90929043
9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(1,2,4b,8a-tetrahydrophenanthren-9-yl)-4a,9a-dihydroanthracene
CID 123735519
9-(3,4-dihydronaphthalen-2-yl)-10-(3,4,7,8-tetrahydronaphthalen-2-yl)-4a,9a-dihydroanthracene
CID 168834157
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran
CID 171420669
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene
CID 123757413
2-cyclohexa-1,3-dien-1-ylpyridine;ethane
CID 177335848
9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene
CID 123796505
2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163545940
1-methyl-1,2,5,6-tetrahydronaphthalene
CID 90700254
2-cyclohexa-1,3-dien-1-yl-6-pyridin-2-ylpyridine
CID 143485808

Frequently Asked Questions

What is the IUPAC name of 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene?
The IUPAC name of 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene (CID 123230629) is 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene.
What is the SMILES notation for 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene?
The canonical SMILES for 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene is C1=CCCC(C2=c3ccccc3=C(C3=CC=CCC3)C3C4=C(C=CC23)CCC=C4)=C1.
What is the InChIKey of 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene?
The InChIKey is HFFKULKVWCWVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28/c1-3-12-22(13-4-1)28-25-17-9-10-18-26(25)29(23-14-5-2-6-15-23)30-24-16-8-7-11-21(24)19-20-27(28)30/h1-3,5,8-10,12,14,16-20,27,30H,4,6-7,11,13,15H2.
What are the key properties of 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene?
7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene has a molecular weight of 388.55 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene is sourced from PubChem (CID 123230629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).