9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole

C58H41N3 — CID 177276905

IUPAC9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
SMILESC1=CC(c2cc(-c3cc(-c4ccccc4)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)=CCC1
InChIInChI=1S/C58H41N3/c1-7-19-40(20-8-1)46-31-33-55-51(35-46)52-36-47(41-21-9-2-10-22-41)32-34-56(52)61(55)57-49(42-23-11-3-12-24-42)37-48(38-50(57)43-25-13-4-14-26-43)54-39-53(44-27-15-5-16-28-44)59-58(60-54)45-29-17-6-18-30-45/h1-4,6-15,17-39H,5,16H2
InChIKeyPSZGOJIDSZFIAR-UHFFFAOYSA-N
MW779.99 g/mol
LogP15.31
Rot. Bonds8

About 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole

9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole (PubChem CID 177276905) has the molecular formula C58H41N3 and a molecular weight of 779.99 g/mol. Its IUPAC name is 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole.

Molecular Properties

Compound Name9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
PubChem CID177276905
Molecular FormulaC58H41N3
Molecular Weight779.99 g/mol
Exact Mass779.33
IUPAC Name9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
SMILESC1=CC(c2cc(-c3cc(-c4ccccc4)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)=CCC1
InChIInChI=1S/C58H41N3/c1-7-19-40(20-8-1)46-31-33-55-51(35-46)52-36-47(41-21-9-2-10-22-41)32-34-56(52)61(55)57-49(42-23-11-3-12-24-42)37-48(38-50(57)43-25-13-4-14-26-43)54-39-53(44-27-15-5-16-28-44)59-58(60-54)45-29-17-6-18-30-45/h1-4,6-15,17-39H,5,16H2
InChIKeyPSZGOJIDSZFIAR-UHFFFAOYSA-N
XLogP15.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.99
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
CID 177276855
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
CID 161244433
9-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-phenylcarbazole
CID 146280804
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-6-(4-propan-2-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 164948626
9-[3-[8-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381788
9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
CID 167403537
9-[2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
CID 177277013
2-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280524
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
9-[4-(3,6-diphenylcarbazol-9-yl)-2,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138701287
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567

Frequently Asked Questions

What is the IUPAC name of 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole (CID 177276905) is 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole is C1=CC(c2cc(-c3cc(-c4ccccc4)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4)c3)nc(-c3ccccc3)n2)=CCC1.
What is the InChIKey of 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole?
The InChIKey is PSZGOJIDSZFIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3/c1-7-19-40(20-8-1)46-31-33-55-51(35-46)52-36-47(41-21-9-2-10-22-41)32-34-56(52)61(55)57-49(42-23-11-3-12-24-42)37-48(38-50(57)43-25-13-4-14-26-43)54-39-53(44-27-15-5-16-28-44)59-58(60-54)45-29-17-6-18-30-45/h1-4,6-15,17-39H,5,16H2.
What are the key properties of 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole?
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole has a molecular weight of 779.99 g/mol, XLogP of 15.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 177276905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).