6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine

C43H36N2 — CID 121450699

IUPAC6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine
SMILESC=CC1=C(C=C)C(C)(C)c2cc(-c3ccc(-c4ccc(C5=CC(c6ccccc6)=NC(c6ccccc6)N5)cc4)cc3)ccc21
InChIInChI=1S/C43H36N2/c1-5-36-37-26-25-35(27-39(37)43(3,4)38(36)6-2)31-19-17-29(18-20-31)30-21-23-33(24-22-30)41-28-40(32-13-9-7-10-14-32)44-42(45-41)34-15-11-8-12-16-34/h5-28,42,45H,1-2H2,3-4H3
InChIKeyMCGUIRHZEYRDSD-UHFFFAOYSA-N
MW580.78 g/mol
LogP10.57
Rot. Bonds7

About 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine

6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine (PubChem CID 121450699) has the molecular formula C43H36N2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine
PubChem CID121450699
Molecular FormulaC43H36N2
Molecular Weight580.78 g/mol
Exact Mass580.29
IUPAC Name6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine
SMILESC=CC1=C(C=C)C(C)(C)c2cc(-c3ccc(-c4ccc(C5=CC(c6ccccc6)=NC(c6ccccc6)N5)cc4)cc3)ccc21
InChIInChI=1S/C43H36N2/c1-5-36-37-26-25-35(27-39(37)43(3,4)38(36)6-2)31-19-17-29(18-20-31)30-21-23-33(24-22-30)41-28-40(32-13-9-7-10-14-32)44-42(45-41)34-15-11-8-12-16-34/h5-28,42,45H,1-2H2,3-4H3
InChIKeyMCGUIRHZEYRDSD-UHFFFAOYSA-N
XLogP10.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine?
The IUPAC name of 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine (CID 121450699) is 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine?
The canonical SMILES for 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine is C=CC1=C(C=C)C(C)(C)c2cc(-c3ccc(-c4ccc(C5=CC(c6ccccc6)=NC(c6ccccc6)N5)cc4)cc3)ccc21.
What is the InChIKey of 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine?
The InChIKey is MCGUIRHZEYRDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2/c1-5-36-37-26-25-35(27-39(37)43(3,4)38(36)6-2)31-19-17-29(18-20-31)30-21-23-33(24-22-30)41-28-40(32-13-9-7-10-14-32)44-42(45-41)34-15-11-8-12-16-34/h5-28,42,45H,1-2H2,3-4H3.
What are the key properties of 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine?
6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine has a molecular weight of 580.78 g/mol, XLogP of 10.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]phenyl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 121450699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).