7,12-di(pyren-4-yl)benzo[k]fluoranthene

C52H28 — CID 123852618

IUPAC7,12-di(pyren-4-yl)benzo[k]fluoranthene
SMILESc1cc2c3c(cccc3c1)-c1c-2c(-c2cc3cccc4ccc5cccc2c5c43)c2ccccc2c1-c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C52H28/c1-2-18-37-36(17-1)49(42-27-34-15-3-9-30-23-25-32-13-5-19-38(42)47(32)44(30)34)51-40-21-7-11-29-12-8-22-41(46(29)40)52(51)50(37)43-28-35-16-4-10-31-24-26-33-14-6-20-39(43)48(33)45(31)35/h1-28H
InChIKeyFCUDCLDSCRNNEM-UHFFFAOYSA-N
MW652.80 g/mol
LogP14.77
Rot. Bonds2

About 7,12-di(pyren-4-yl)benzo[k]fluoranthene

7,12-di(pyren-4-yl)benzo[k]fluoranthene (PubChem CID 123852618) has the molecular formula C52H28 and a molecular weight of 652.80 g/mol. Its IUPAC name is 7,12-di(pyren-4-yl)benzo[k]fluoranthene.

Molecular Properties

Compound Name7,12-di(pyren-4-yl)benzo[k]fluoranthene
PubChem CID123852618
Molecular FormulaC52H28
Molecular Weight652.80 g/mol
Exact Mass652.22
IUPAC Name7,12-di(pyren-4-yl)benzo[k]fluoranthene
SMILESc1cc2c3c(cccc3c1)-c1c-2c(-c2cc3cccc4ccc5cccc2c5c43)c2ccccc2c1-c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C52H28/c1-2-18-37-36(17-1)49(42-27-34-15-3-9-30-23-25-32-13-5-19-38(42)47(32)44(30)34)51-40-21-7-11-29-12-8-22-41(46(29)40)52(51)50(37)43-28-35-16-4-10-31-24-26-33-14-6-20-39(43)48(33)45(31)35/h1-28H
InChIKeyFCUDCLDSCRNNEM-UHFFFAOYSA-N
XLogP14.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 514.77
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

3,10,17,20-tetra(pyren-4-yl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
CID 140722753
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
1-pyren-4-ylpyrene
CID 71343129
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479802
9,10-dinaphthalen-1-ylanthracene;4-(10-naphthalen-1-ylanthracen-9-yl)pyrene;4-(10-naphthalen-2-ylanthracen-9-yl)pyrene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;9-naphthalen-1-yl-10-phenanthren-9-ylanthracene;9-naphthalen-2-yl-10-phenanthren-9-ylanthracene;4-(10-phenylanthracen-9-yl)pyrene
CID 157157236
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843
(2-pyren-4-ylphenyl)methanamine
CID 150408947

Frequently Asked Questions

What is the IUPAC name of 7,12-di(pyren-4-yl)benzo[k]fluoranthene?
The IUPAC name of 7,12-di(pyren-4-yl)benzo[k]fluoranthene (CID 123852618) is 7,12-di(pyren-4-yl)benzo[k]fluoranthene.
What is the SMILES notation for 7,12-di(pyren-4-yl)benzo[k]fluoranthene?
The canonical SMILES for 7,12-di(pyren-4-yl)benzo[k]fluoranthene is c1cc2c3c(cccc3c1)-c1c-2c(-c2cc3cccc4ccc5cccc2c5c43)c2ccccc2c1-c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of 7,12-di(pyren-4-yl)benzo[k]fluoranthene?
The InChIKey is FCUDCLDSCRNNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28/c1-2-18-37-36(17-1)49(42-27-34-15-3-9-30-23-25-32-13-5-19-38(42)47(32)44(30)34)51-40-21-7-11-29-12-8-22-41(46(29)40)52(51)50(37)43-28-35-16-4-10-31-24-26-33-14-6-20-39(43)48(33)45(31)35/h1-28H.
What are the key properties of 7,12-di(pyren-4-yl)benzo[k]fluoranthene?
7,12-di(pyren-4-yl)benzo[k]fluoranthene has a molecular weight of 652.80 g/mol, XLogP of 14.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-di(pyren-4-yl)benzo[k]fluoranthene is sourced from PubChem (CID 123852618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).