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

C50H44 — CID 123445001

IUPAC4-[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
SMILESC1=CCC2CC3C(=CC2=C1)C=CC1=C(c2c4c(c(-c5cccc6c5=CCC5CC7CCC=CC7=CC=65)c5ccccc25)=CCCC=4)CCC=C13
InChIInChI=1S/C50H44/c1-3-13-33-29-47-35(27-31(33)11-1)23-25-39-37(47)19-9-21-41(39)49-43-15-5-7-17-45(43)50(46-18-8-6-16-44(46)49)42-22-10-20-38-40(42)26-24-36-28-32-12-2-4-14-34(32)30-48(36)38/h1,3-5,7,10-11,14-20,22-23,25-27,30,32-33,36,47H,2,6,8-9,12-13,21,24,28-29H2
InChIKeyWMKBIYSIVVPLSQ-UHFFFAOYSA-N
MW644.90 g/mol
LogP9.60
Rot. Bonds2

About 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

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 (PubChem CID 123445001) has the molecular formula C50H44 and a molecular weight of 644.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123445001
Molecular FormulaC50H44
Molecular Weight644.90 g/mol
Exact Mass644.34
IUPAC Name4-[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
SMILESC1=CCC2CC3C(=CC2=C1)C=CC1=C(c2c4c(c(-c5cccc6c5=CCC5CC7CCC=CC7=CC=65)c5ccccc25)=CCCC=4)CCC=C13
InChIInChI=1S/C50H44/c1-3-13-33-29-47-35(27-31(33)11-1)23-25-39-37(47)19-9-21-41(39)49-43-15-5-7-17-45(43)50(46-18-8-6-16-44(46)49)42-22-10-20-38-40(42)26-24-36-28-32-12-2-4-14-34(32)30-48(36)38/h1,3-5,7,10-11,14-20,22-23,25-27,30,32-33,36,47H,2,6,8-9,12-13,21,24,28-29H2
InChIKeyWMKBIYSIVVPLSQ-UHFFFAOYSA-N
XLogP9.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-(3,4,4a,5-tetrahydronaphthalen-2-yl)-2,3-dihydroanthracene
CID 123175612
4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene
CID 123866337
9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene
CID 123406834
11-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-1,12b-dihydrobenzo[a]anthracene
CID 123829528
9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene
CID 123504389
6-(4,4a,5,6-tetrahydronaphthalen-2-yl)-1,9,10,10a-tetrahydrophenanthrene
CID 123367160
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-2,3-dihydroanthracene
CID 123176490
3,4,4a,5,10,10a-hexahydroanthracene-1,2-dione
CID 56623957
N,3-di(cyclohexa-2,4-dien-1-yl)-N-[5-[10-[5-[10-[5-[cyclohexa-1,5-dien-1-yl-(3-phenylcyclohexa-1,3-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2,3-dihydroanthracen-9-yl]-6,7-dihydronaphthalen-1-yl]-2,3-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]aniline
CID 89218150
7-(3,4,4a,5-tetrahydronaphthalen-1-yl)-10-(6,7-dihydronaphthalen-1-yl)-5,14,16,19-tetranaphthalen-1-yl-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 89298312
(10aS)-1,2,3,4,4a,5,10,10a-octahydroanthracene
CID 173454949
29-cyclohexa-1,5-dien-1-yl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123910999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC2CC3C(=CC2=C1)C=CC1=C(c2c4c(c(-c5cccc6c5=CCC5CC7CCC=CC7=CC=65)c5ccccc25)=CCCC=4)CCC=C13.
What is the InChIKey of 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?
The InChIKey is WMKBIYSIVVPLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44/c1-3-13-33-29-47-35(27-31(33)11-1)23-25-39-37(47)19-9-21-41(39)49-43-15-5-7-17-45(43)50(46-18-8-6-16-44(46)49)42-22-10-20-38-40(42)26-24-36-28-32-12-2-4-14-34(32)30-48(36)38/h1,3-5,7,10-11,14-20,22-23,25-27,30,32-33,36,47H,2,6,8-9,12-13,21,24,28-29H2.
What are the key properties of 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?
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 has a molecular weight of 644.90 g/mol, XLogP of 9.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123445001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).