1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene

C47H34 — CID 143388595

IUPAC1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene
SMILESCC1C/C=C\C=C/c2cc(-c3ccc(-c4cccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)c4)cc3)ccc21
InChIInChI=1S/C47H34/c1-31-7-3-2-4-8-42-30-41(25-26-43(31)42)34-15-13-32(14-16-34)39-11-6-12-40(29-39)33-17-19-35(20-18-33)44-27-23-38-22-21-36-9-5-10-37-24-28-45(44)47(38)46(36)37/h2-6,8-31H,7H2,1H3/b3-2-,8-4-
InChIKeyVZXOMVXHFZANAG-BGRWSDHPSA-N
MW598.79 g/mol
LogP13.33
Rot. Bonds4

About 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene

1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene (PubChem CID 143388595) has the molecular formula C47H34 and a molecular weight of 598.79 g/mol. Its IUPAC name is 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene.

Molecular Properties

Compound Name1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene
PubChem CID143388595
Molecular FormulaC47H34
Molecular Weight598.79 g/mol
Exact Mass598.27
IUPAC Name1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene
SMILESCC1C/C=C\C=C/c2cc(-c3ccc(-c4cccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)c4)cc3)ccc21
InChIInChI=1S/C47H34/c1-31-7-3-2-4-8-42-30-41(25-26-43(31)42)34-15-13-32(14-16-34)39-11-6-12-40(29-39)33-17-19-35(20-18-33)44-27-23-38-22-21-36-9-5-10-37-24-28-45(44)47(38)46(36)37/h2-6,8-31H,7H2,1H3/b3-2-,8-4-
InChIKeyVZXOMVXHFZANAG-BGRWSDHPSA-N
XLogP13.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1-[2-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(3-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 161348592
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-(3-naphthalen-2-ylphenyl)-6-[3-[3-[3-(6-phenylpyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-(3-naphthalen-2-ylphenyl)-6-[3-[3-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(4-naphthalen-1-ylphenyl)-6-[4-[3-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[2-[2-(3-pyren-1-ylphenyl)phenyl]phenyl]phenyl]pyrene;1-[4-[2-[2-(4-pyren-1-ylphenyl)phenyl]phenyl]phenyl]pyrene;1-[3-[3-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159994110
ethane;methane;methylcyclopropane;1-(3-naphthalen-2-ylphenyl)-8-(4-naphthalen-1-ylphenyl)pyrene;propane
CID 143291513
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
1-(4,5-diphenylnaphthalen-1-yl)-6-(4-naphthalen-2-ylphenyl)pyrene
CID 123142819
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene?
The IUPAC name of 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene (CID 143388595) is 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene.
What is the SMILES notation for 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene?
The canonical SMILES for 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene is CC1C/C=C\C=C/c2cc(-c3ccc(-c4cccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)c4)cc3)ccc21.
What is the InChIKey of 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene?
The InChIKey is VZXOMVXHFZANAG-BGRWSDHPSA-N. The full InChI is InChI=1S/C47H34/c1-31-7-3-2-4-8-42-30-41(25-26-43(31)42)34-15-13-32(14-16-34)39-11-6-12-40(29-39)33-17-19-35(20-18-33)44-27-23-38-22-21-36-9-5-10-37-24-28-45(44)47(38)46(36)37/h2-6,8-31H,7H2,1H3/b3-2-,8-4-.
What are the key properties of 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene?
1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene has a molecular weight of 598.79 g/mol, XLogP of 13.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(5Z,7E)-10-methyl-9,10-dihydrobenzo[8]annulen-3-yl]phenyl]phenyl]phenyl]pyrene is sourced from PubChem (CID 143388595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).