1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline

C43H30N4 — CID 155029692

IUPAC1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline
SMILESC1=CCCC(c2c(-c3ccccc3)nn3c(-c4ccccc4)c(-c4nc(-c5ccccc5)c5ccccc5n4)c4ccccc4c23)=C1
InChIInChI=1S/C43H30N4/c1-5-17-29(18-6-1)37-40(31-21-9-3-10-22-31)46-47-41(32-23-11-4-12-24-32)38(33-25-13-14-26-34(33)42(37)47)43-44-36-28-16-15-27-35(36)39(45-43)30-19-7-2-8-20-30/h1-5,7-17,19-28H,6,18H2
InChIKeyMGCWPUSOFBTIGX-UHFFFAOYSA-N
MW602.74 g/mol
LogP10.83
Rot. Bonds5

About 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline

1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline (PubChem CID 155029692) has the molecular formula C43H30N4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline
PubChem CID155029692
Molecular FormulaC43H30N4
Molecular Weight602.74 g/mol
Exact Mass602.25
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline
SMILESC1=CCCC(c2c(-c3ccccc3)nn3c(-c4ccccc4)c(-c4nc(-c5ccccc5)c5ccccc5n4)c4ccccc4c23)=C1
InChIInChI=1S/C43H30N4/c1-5-17-29(18-6-1)37-40(31-21-9-3-10-22-31)46-47-41(32-23-11-4-12-24-32)38(33-25-13-14-26-34(33)42(37)47)43-44-36-28-16-15-27-35(36)39(45-43)30-19-7-2-8-20-30/h1-5,7-17,19-28H,6,18H2
InChIKeyMGCWPUSOFBTIGX-UHFFFAOYSA-N
XLogP10.83
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline
CID 155158465
1,2,5-triphenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159510
1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155158485
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline
CID 155159008
1,5-diphenyl-6-(2-phenylquinazolin-4-yl)pyrazolo[5,1-a]isoquinoline
CID 155158470
15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 129295322
11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole
CID 70912361
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline;6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 159909070
9-[4-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]carbazole
CID 71175979
7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole
CID 144803641
2-(3,5-diphenylphenyl)-4-phenylquinazoline
CID 155283512

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline (CID 155029692) is 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline is C1=CCCC(c2c(-c3ccccc3)nn3c(-c4ccccc4)c(-c4nc(-c5ccccc5)c5ccccc5n4)c4ccccc4c23)=C1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is MGCWPUSOFBTIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4/c1-5-17-29(18-6-1)37-40(31-21-9-3-10-22-31)46-47-41(32-23-11-4-12-24-32)38(33-25-13-14-26-34(33)42(37)47)43-44-36-28-16-15-27-35(36)39(45-43)30-19-7-2-8-20-30/h1-5,7-17,19-28H,6,18H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline?
1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline has a molecular weight of 602.74 g/mol, XLogP of 10.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155029692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).