9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole

C50H35N3 — CID 137381386

IUPAC9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
SMILESC1=CC(c2nc(-c3ccccc3)cc(-c3ccc(-c4cccc5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc45)cc3)n2)=CCC1
InChIInChI=1S/C50H35N3/c1-3-12-36(13-4-1)46-33-47(52-50(51-46)38-14-5-2-6-15-38)37-24-22-35(23-25-37)42-19-11-16-40-32-39(28-31-43(40)42)34-26-29-41(30-27-34)53-48-20-9-7-17-44(48)45-18-8-10-21-49(45)53/h1,3-5,7-33H,2,6H2
InChIKeyQGEOONCTANFCEG-UHFFFAOYSA-N
MW677.85 g/mol
LogP13.13
Rot. Bonds6

About 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole

9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole (PubChem CID 137381386) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
PubChem CID137381386
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC Name9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
SMILESC1=CC(c2nc(-c3ccccc3)cc(-c3ccc(-c4cccc5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc45)cc3)n2)=CCC1
InChIInChI=1S/C50H35N3/c1-3-12-36(13-4-1)46-33-47(52-50(51-46)38-14-5-2-6-15-38)37-24-22-35(23-25-37)42-19-11-16-40-32-39(28-31-43(40)42)34-26-29-41(30-27-34)53-48-20-9-7-17-44(48)45-18-8-10-21-49(45)53/h1,3-5,7-33H,2,6H2
InChIKeyQGEOONCTANFCEG-UHFFFAOYSA-N
XLogP13.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381314
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891
9-[4-[5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 121258076
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
9-[3-[8-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381788
2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 122591922
2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 153146709
9-[3-carbazol-9-yl-5-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-pyridinyl]phenyl]carbazole
CID 170151461
2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole;2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-phenylphenyl)carbazole
CID 161259366
2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
CID 71286952
2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
CID 71287046
9-[4-carbazol-9-yl-2-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole
CID 155071269

Frequently Asked Questions

What is the IUPAC name of 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole?
The IUPAC name of 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole (CID 137381386) is 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole is C1=CC(c2nc(-c3ccccc3)cc(-c3ccc(-c4cccc5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc45)cc3)n2)=CCC1.
What is the InChIKey of 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole?
The InChIKey is QGEOONCTANFCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-3-12-36(13-4-1)46-33-47(52-50(51-46)38-14-5-2-6-15-38)37-24-22-35(23-25-37)42-19-11-16-40-32-39(28-31-43(40)42)34-26-29-41(30-27-34)53-48-20-9-7-17-44(48)45-18-8-10-21-49(45)53/h1,3-5,7-33H,2,6H2.
What are the key properties of 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole?
9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole has a molecular weight of 677.85 g/mol, XLogP of 13.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole is sourced from PubChem (CID 137381386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).