2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine

C45H34F2N2 — CID 137302875

IUPAC2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine
SMILESC=C/C=C\C(=C)C1C=C(c2ccc3ccc(-c4ccc5c(c4)C(F)(F)c4ccccc4-5)cc3c2)N=C(c2ccc(C3=CC=CCC3)cc2)N1
InChIInChI=1S/C45H34F2N2/c1-3-4-10-29(2)42-28-43(49-44(48-42)33-19-15-31(16-20-33)30-11-6-5-7-12-30)36-22-18-32-17-21-34(25-37(32)26-36)35-23-24-39-38-13-8-9-14-40(38)45(46,47)41(39)27-35/h3-6,8-11,13-28,42H,1-2,7,12H2,(H,48,49)/b10-4-
InChIKeyLOMXIRIKOWCJOF-WMZJFQQLSA-N
MW640.78 g/mol
LogP11.42
Rot. Bonds7

About 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine

2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine (PubChem CID 137302875) has the molecular formula C45H34F2N2 and a molecular weight of 640.78 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine.

Molecular Properties

Compound Name2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine
PubChem CID137302875
Molecular FormulaC45H34F2N2
Molecular Weight640.78 g/mol
Exact Mass640.27
IUPAC Name2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine
SMILESC=C/C=C\C(=C)C1C=C(c2ccc3ccc(-c4ccc5c(c4)C(F)(F)c4ccccc4-5)cc3c2)N=C(c2ccc(C3=CC=CCC3)cc2)N1
InChIInChI=1S/C45H34F2N2/c1-3-4-10-29(2)42-28-43(49-44(48-42)33-19-15-31(16-20-33)30-11-6-5-7-12-30)36-22-18-32-17-21-34(25-37(32)26-36)35-23-24-39-38-13-8-9-14-40(38)45(46,47)41(39)27-35/h3-6,8-11,13-28,42H,1-2,7,12H2,(H,48,49)/b10-4-
InChIKeyLOMXIRIKOWCJOF-WMZJFQQLSA-N
XLogP11.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine?
The IUPAC name of 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine (CID 137302875) is 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine.
What is the SMILES notation for 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine?
The canonical SMILES for 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine is C=C/C=C\C(=C)C1C=C(c2ccc3ccc(-c4ccc5c(c4)C(F)(F)c4ccccc4-5)cc3c2)N=C(c2ccc(C3=CC=CCC3)cc2)N1.
What is the InChIKey of 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine?
The InChIKey is LOMXIRIKOWCJOF-WMZJFQQLSA-N. The full InChI is InChI=1S/C45H34F2N2/c1-3-4-10-29(2)42-28-43(49-44(48-42)33-19-15-31(16-20-33)30-11-6-5-7-12-30)36-22-18-32-17-21-34(25-37(32)26-36)35-23-24-39-38-13-8-9-14-40(38)45(46,47)41(39)27-35/h3-6,8-11,13-28,42H,1-2,7,12H2,(H,48,49)/b10-4-.
What are the key properties of 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine?
2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine has a molecular weight of 640.78 g/mol, XLogP of 11.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine is sourced from PubChem (CID 137302875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).