9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole

C40H31N3 — CID 143087097

IUPAC9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole
SMILESC/C(=C\C=C(/C)c1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C40H31N3/c1-28(30-23-25-33(26-24-30)43-38-19-11-9-17-34(38)35-18-10-12-20-39(35)43)21-22-29(2)36-27-37(31-13-5-3-6-14-31)42-40(41-36)32-15-7-4-8-16-32/h3-27H,1-2H3/b28-21+,29-22+
InChIKeyGRCNNWOVBBITIE-XXGIQBRXSA-N
MW553.71 g/mol
LogP10.41
Rot. Bonds6

About 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole

9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole (PubChem CID 143087097) has the molecular formula C40H31N3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole
PubChem CID143087097
Molecular FormulaC40H31N3
Molecular Weight553.71 g/mol
Exact Mass553.25
IUPAC Name9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole
SMILESC/C(=C\C=C(/C)c1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C40H31N3/c1-28(30-23-25-33(26-24-30)43-38-19-11-9-17-34(38)35-18-10-12-20-39(35)43)21-22-29(2)36-27-37(31-13-5-3-6-14-31)42-40(41-36)32-15-7-4-8-16-32/h3-27H,1-2H3/b28-21+,29-22+
InChIKeyGRCNNWOVBBITIE-XXGIQBRXSA-N
XLogP10.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 144512043
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
11-[4-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-5-phenylindolo[3,2-b]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 158072989
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502133
11-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[3,2-b]carbazole
CID 121385495
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-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 158761140
9-(3-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 158945712

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole?
The IUPAC name of 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole (CID 143087097) is 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole is C/C(=C\C=C(/C)c1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole?
The InChIKey is GRCNNWOVBBITIE-XXGIQBRXSA-N. The full InChI is InChI=1S/C40H31N3/c1-28(30-23-25-33(26-24-30)43-38-19-11-9-17-34(38)35-18-10-12-20-39(35)43)21-22-29(2)36-27-37(31-13-5-3-6-14-31)42-40(41-36)32-15-7-4-8-16-32/h3-27H,1-2H3/b28-21+,29-22+.
What are the key properties of 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole?
9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole has a molecular weight of 553.71 g/mol, XLogP of 10.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole is sourced from PubChem (CID 143087097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).