9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole

C40H33N3 — CID 70940328

IUPAC9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
SMILESC1=CC(C2=CC(c3ccc(-c4ccc(-n5c6c(c7ccccc75)CCC=C6)cc4)cc3)=NC(c3ccccc3)N2)=CCC1
InChIInChI=1S/C40H33N3/c1-3-11-30(12-4-1)36-27-37(42-40(41-36)32-13-5-2-6-14-32)31-21-19-28(20-22-31)29-23-25-33(26-24-29)43-38-17-9-7-15-34(38)35-16-8-10-18-39(35)43/h2-3,5-7,9-15,17-27,40-41H,1,4,8,16H2
InChIKeyDIIWVDLPZATNKH-UHFFFAOYSA-N
MW555.73 g/mol
LogP9.51
Rot. Bonds5

About 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole

9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole (PubChem CID 70940328) has the molecular formula C40H33N3 and a molecular weight of 555.73 g/mol. Its IUPAC name is 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
PubChem CID70940328
Molecular FormulaC40H33N3
Molecular Weight555.73 g/mol
Exact Mass555.27
IUPAC Name9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
SMILESC1=CC(C2=CC(c3ccc(-c4ccc(-n5c6c(c7ccccc75)CCC=C6)cc4)cc3)=NC(c3ccccc3)N2)=CCC1
InChIInChI=1S/C40H33N3/c1-3-11-30(12-4-1)36-27-37(42-40(41-36)32-13-5-2-6-14-32)31-21-19-28(20-22-31)29-23-25-33(26-24-29)43-38-17-9-7-15-34(38)35-16-8-10-18-39(35)43/h2-3,5-7,9-15,17-27,40-41H,1,4,8,16H2
InChIKeyDIIWVDLPZATNKH-UHFFFAOYSA-N
XLogP9.51
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 129200006
9-[4-[3-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,4,6-trifluoro-5-phenylphenyl]phenyl]carbazole
CID 142867828
9-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,6-diphenylpyrazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 170262472
9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
9-[4-[[4-(3,4-dihydrocarbazol-9-yl)phenyl]-phenylphosphoryl]phenyl]carbazole
CID 88928125
9-[6-[6-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-3-yl]-3,4-dihydrocarbazole
CID 166962458
5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 123327986
9-[4-[6-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-3-(6,7-dihydrodibenzothiophen-4-yl)carbazole
CID 137215423
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
9-[4-[[4-[4-(3,4,5,6-tetrahydrocarbazol-9-yl)phenyl]phenyl]methyl]phenyl]carbazole
CID 143423702

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole?
The IUPAC name of 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole (CID 70940328) is 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole.
What is the SMILES notation for 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole?
The canonical SMILES for 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole is C1=CC(C2=CC(c3ccc(-c4ccc(-n5c6c(c7ccccc75)CCC=C6)cc4)cc3)=NC(c3ccccc3)N2)=CCC1.
What is the InChIKey of 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole?
The InChIKey is DIIWVDLPZATNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3/c1-3-11-30(12-4-1)36-27-37(42-40(41-36)32-13-5-2-6-14-32)31-21-19-28(20-22-31)29-23-25-33(26-24-29)43-38-17-9-7-15-34(38)35-16-8-10-18-39(35)43/h2-3,5-7,9-15,17-27,40-41H,1,4,8,16H2.
What are the key properties of 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole?
9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole has a molecular weight of 555.73 g/mol, XLogP of 9.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole is sourced from PubChem (CID 70940328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).