9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole

C40H29N3 — CID 144512043

IUPAC9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
SMILESC=C/C=C(\C=C)c1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C40H29N3/c1-3-12-28(4-2)36-27-37(42-40(41-36)32-13-6-5-7-14-32)31-21-19-29(20-22-31)30-23-25-33(26-24-30)43-38-17-10-8-15-34(38)35-16-9-11-18-39(35)43/h3-27H,1-2H2/b28-12+
InChIKeyAEVHXDQAPBSUHK-KVSWJAHQSA-N
MW551.69 g/mol
LogP10.33
Rot. Bonds7

About 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole

9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole (PubChem CID 144512043) has the molecular formula C40H29N3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
PubChem CID144512043
Molecular FormulaC40H29N3
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC Name9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
SMILESC=C/C=C(\C=C)c1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C40H29N3/c1-3-12-28(4-2)36-27-37(42-40(41-36)32-13-6-5-7-14-32)31-21-19-29(20-22-31)30-23-25-33(26-24-30)43-38-17-10-8-15-34(38)35-16-9-11-18-39(35)43/h3-27H,1-2H2/b28-12+
InChIKeyAEVHXDQAPBSUHK-KVSWJAHQSA-N
XLogP10.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 510.33
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-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 145186418
11-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole
CID 167057871
3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole
CID 167401851
4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 123919872
9-[4-[(2E,4E)-5-(2,6-diphenylpyrimidin-4-yl)hexa-2,4-dien-2-yl]phenyl]carbazole
CID 143087097
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
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
9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole
CID 167178155
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
[9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]boronic acid
CID 145148628
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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?
The IUPAC name of 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole (CID 144512043) is 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole is C=C/C=C(\C=C)c1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?
The InChIKey is AEVHXDQAPBSUHK-KVSWJAHQSA-N. The full InChI is InChI=1S/C40H29N3/c1-3-12-28(4-2)36-27-37(42-40(41-36)32-13-6-5-7-14-32)31-21-19-29(20-22-31)30-23-25-33(26-24-30)43-38-17-10-8-15-34(38)35-16-9-11-18-39(35)43/h3-27H,1-2H2/b28-12+.
What are the key properties of 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?
9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole has a molecular weight of 551.69 g/mol, XLogP of 10.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 144512043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).