9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole

C50H35N3 — CID 143136474

IUPAC9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole
SMILESC1=CC2=CC(c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)=CCC2C=C1c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C50H35N3/c1-3-12-35(13-4-1)46-33-47(52-50(51-46)36-14-5-2-6-15-36)42-17-11-16-37(32-42)39-24-25-40-30-38(22-23-41(40)31-39)34-26-28-43(29-27-34)53-48-20-9-7-18-44(48)45-19-8-10-21-49(45)53/h1-24,26-33,40H,25H2
InChIKeyQRBUPYRLZWIYIG-UHFFFAOYSA-N
MW677.85 g/mol
LogP12.56
Rot. Bonds6

About 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole

9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole (PubChem CID 143136474) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole
PubChem CID143136474
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC Name9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole
SMILESC1=CC2=CC(c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)=CCC2C=C1c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C50H35N3/c1-3-12-35(13-4-1)46-33-47(52-50(51-46)36-14-5-2-6-15-36)42-17-11-16-37(32-42)39-24-25-40-30-38(22-23-41(40)31-39)34-26-28-43(29-27-34)53-48-20-9-7-18-44(48)45-19-8-10-21-49(45)53/h1-24,26-33,40H,25H2
InChIKeyQRBUPYRLZWIYIG-UHFFFAOYSA-N
XLogP12.56
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 ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 163590019
9-[3-carbazol-9-yl-5-[2-phenyl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)-4-pyridinyl]phenyl]carbazole;9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 163832529
9-[3-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 118901401
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[4-[4-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]phenyl]carbazole;9-[4-[4-[6-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158785186
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]carbazole
CID 59431404
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]pyrido[3,4-b]indole;9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 159798097
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 161004929
9-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole;9-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;9-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164988819
9-[4-[3-(3,5-diphenylphenyl)-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazole;9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazole;9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole;9-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenylphenyl]phenyl]carbazole;9-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenylphenyl]phenyl]carbazole;9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]phenyl]carbazole;9-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 158622941

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole?
The IUPAC name of 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole (CID 143136474) is 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole is C1=CC2=CC(c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)=CCC2C=C1c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole?
The InChIKey is QRBUPYRLZWIYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-3-12-35(13-4-1)46-33-47(52-50(51-46)36-14-5-2-6-15-36)42-17-11-16-37(32-42)39-24-25-40-30-38(22-23-41(40)31-39)34-26-28-43(29-27-34)53-48-20-9-7-18-44(48)45-19-8-10-21-49(45)53/h1-24,26-33,40H,25H2.
What are the key properties of 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole?
9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole has a molecular weight of 677.85 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8a-dihydronaphthalen-2-yl]phenyl]carbazole is sourced from PubChem (CID 143136474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).