5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene

C44H28 — CID 144757537

IUPAC5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene
SMILESC=c1ccc(-c2ccccc2)c2cc(-c3cc4ccc(-c5ccccc5)c5ccc6cccc3c6c45)c3cccc(=C)c3c12
InChIInChI=1S/C44H28/c1-27-11-9-17-35-39(26-40-34(30-14-7-4-8-15-30)22-19-28(2)42(40)41(27)35)38-25-32-21-23-33(29-12-5-3-6-13-29)37-24-20-31-16-10-18-36(38)43(31)44(32)37/h3-26H,1-2H2
InChIKeyNHIXAZVECHITDN-UHFFFAOYSA-N
MW556.71 g/mol
LogP10.71
Rot. Bonds3

About 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene

5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene (PubChem CID 144757537) has the molecular formula C44H28 and a molecular weight of 556.71 g/mol. Its IUPAC name is 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene.

Molecular Properties

Compound Name5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene
PubChem CID144757537
Molecular FormulaC44H28
Molecular Weight556.71 g/mol
Exact Mass556.22
IUPAC Name5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene
SMILESC=c1ccc(-c2ccccc2)c2cc(-c3cc4ccc(-c5ccccc5)c5ccc6cccc3c6c45)c3cccc(=C)c3c12
InChIInChI=1S/C44H28/c1-27-11-9-17-35-39(26-40-34(30-14-7-4-8-15-30)22-19-28(2)42(40)41(27)35)38-25-32-21-23-33(29-12-5-3-6-13-29)37-24-20-31-16-10-18-36(38)43(31)44(32)37/h3-26H,1-2H2
InChIKeyNHIXAZVECHITDN-UHFFFAOYSA-N
XLogP10.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 510.71
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

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CID 91537355
4-naphthalen-2-yl-1,6-diphenylpyrene
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1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
1-pyren-4-ylpyrene
CID 71343129
5-phenylpentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 162640084
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
1-(4,5-diphenylnaphthalen-1-yl)-6-(4-naphthalen-2-ylphenyl)pyrene
CID 123142819
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene
CID 140707300
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

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene?
The IUPAC name of 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene (CID 144757537) is 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene.
What is the SMILES notation for 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene?
The canonical SMILES for 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene is C=c1ccc(-c2ccccc2)c2cc(-c3cc4ccc(-c5ccccc5)c5ccc6cccc3c6c45)c3cccc(=C)c3c12.
What is the InChIKey of 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene?
The InChIKey is NHIXAZVECHITDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28/c1-27-11-9-17-35-39(26-40-34(30-14-7-4-8-15-30)22-19-28(2)42(40)41(27)35)38-25-32-21-23-33(29-12-5-3-6-13-29)37-24-20-31-16-10-18-36(38)43(31)44(32)37/h3-26H,1-2H2.
What are the key properties of 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene?
5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene has a molecular weight of 556.71 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethylidene-1-phenylphenanthren-9-yl)-1-phenylpyrene is sourced from PubChem (CID 144757537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).