4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline

C57H35N3 — CID 130264175

IUPAC4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C57H35N3/c1-4-15-37(16-5-1)50-33-51(60-57(59-50)40-29-27-36(28-30-40)49-35-58-34-41-21-10-11-22-42(41)49)43-31-32-48-54-44(43)25-14-26-47(54)55-52(38-17-6-2-7-18-38)45-23-12-13-24-46(45)53(56(48)55)39-19-8-3-9-20-39/h1-35H
InChIKeyOBWADMLUUSTCKR-UHFFFAOYSA-N
MW761.93 g/mol
LogP14.98
Rot. Bonds6

About 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline

4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline (PubChem CID 130264175) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
PubChem CID130264175
Molecular FormulaC57H35N3
Molecular Weight761.93 g/mol
Exact Mass761.28
IUPAC Name4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C57H35N3/c1-4-15-37(16-5-1)50-33-51(60-57(59-50)40-29-27-36(28-30-40)49-35-58-34-41-21-10-11-22-42(41)49)43-31-32-48-54-44(43)25-14-26-47(54)55-52(38-17-6-2-7-18-38)45-23-12-13-24-46(45)53(56(48)55)39-19-8-3-9-20-39/h1-35H
InChIKeyOBWADMLUUSTCKR-UHFFFAOYSA-N
XLogP14.98
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[2-(4-fluoranthen-3-ylphenyl)-6-[3-[5-[4-(2-fluoranthen-3-yl-6-phenylpyrimidin-4-yl)phenyl]-2-pyridinyl]phenyl]pyrimidin-4-yl]phenyl]isoquinoline
CID 163859257
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
2-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 135245605
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
4,6-bis(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 59779601
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline
CID 146382670

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline (CID 130264175) is 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline is c1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline?
The InChIKey is OBWADMLUUSTCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c1-4-15-37(16-5-1)50-33-51(60-57(59-50)40-29-27-36(28-30-40)49-35-58-34-41-21-10-11-22-42(41)49)43-31-32-48-54-44(43)25-14-26-47(54)55-52(38-17-6-2-7-18-38)45-23-12-13-24-46(45)53(56(48)55)39-19-8-3-9-20-39/h1-35H.
What are the key properties of 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline?
4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline has a molecular weight of 761.93 g/mol, XLogP of 14.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 130264175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).