(4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene

C47H36 — CID 140818670

IUPAC(4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene
SMILESCC1/C=C\C=C/C/C(c2ccc(-c3cccc4ccccc34)cc2)=c2/cccc/c2=C/1c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C47H36/c1-33-13-3-2-4-18-44(38-27-25-36(26-28-38)42-23-11-16-34-14-5-7-19-40(34)42)45-21-9-10-22-46(45)47(33)39-31-29-37(30-32-39)43-24-12-17-35-15-6-8-20-41(35)43/h2-17,19-33H,18H2,1H3/b4-2-,13-3-,45-44+,47-46+
InChIKeyVHZURQNFMYGFRK-LJLZWTDFSA-N
MW600.81 g/mol
LogP10.88
Rot. Bonds4

About (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene

(4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene (PubChem CID 140818670) has the molecular formula C47H36 and a molecular weight of 600.81 g/mol. Its IUPAC name is (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene.

Molecular Properties

Compound Name(4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene
PubChem CID140818670
Molecular FormulaC47H36
Molecular Weight600.81 g/mol
Exact Mass600.28
IUPAC Name(4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene
SMILESCC1/C=C\C=C/C/C(c2ccc(-c3cccc4ccccc34)cc2)=c2/cccc/c2=C/1c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C47H36/c1-33-13-3-2-4-18-44(38-27-25-36(26-28-38)42-23-11-16-34-14-5-7-19-40(34)42)45-21-9-10-22-46(45)47(33)39-31-29-37(30-32-39)43-24-12-17-35-15-6-8-20-41(35)43/h2-17,19-33H,18H2,1H3/b4-2-,13-3-,45-44+,47-46+
InChIKeyVHZURQNFMYGFRK-LJLZWTDFSA-N
XLogP10.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173
7-(4-naphthalen-1-ylphenyl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2(21),3,5,7,9,12,14,16(20),17-decaene
CID 118145556
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
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CID 142324458
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1-[4-(2,3-dimethylphenyl)phenyl]naphthalene
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CID 58461112
12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934
2-naphthalen-1-yl-4,6-bis(4-naphthalen-1-ylphenyl)pyrimidine
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Frequently Asked Questions

What is the IUPAC name of (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene?
The IUPAC name of (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene (CID 140818670) is (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene.
What is the SMILES notation for (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene?
The canonical SMILES for (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene is CC1/C=C\C=C/C/C(c2ccc(-c3cccc4ccccc34)cc2)=c2/cccc/c2=C/1c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene?
The InChIKey is VHZURQNFMYGFRK-LJLZWTDFSA-N. The full InChI is InChI=1S/C47H36/c1-33-13-3-2-4-18-44(38-27-25-36(26-28-38)42-23-11-16-34-14-5-7-19-40(34)42)45-21-9-10-22-46(45)47(33)39-31-29-37(30-32-39)43-24-12-17-35-15-6-8-20-41(35)43/h2-17,19-33H,18H2,1H3/b4-2-,13-3-,45-44+,47-46+.
What are the key properties of (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene?
(4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene has a molecular weight of 600.81 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,7Z,9Z,12E)-6-methyl-5,12-bis(4-naphthalen-1-ylphenyl)-6,11-dihydrobenzo[10]annulene is sourced from PubChem (CID 140818670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).