2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline

C45H34N2 — CID 144995257

IUPAC2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline
SMILESC=C/C=C\C1=C(C=C)c2cc(-c3ccccc3/C=C/C)cc3cccc(c23)N1c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H34N2/c1-4-7-24-41-36(6-3)40-29-33(37-21-9-8-17-31(37)16-5-2)28-32-18-14-27-44(45(32)40)47(41)35-20-15-19-34(30-35)46-42-25-12-10-22-38(42)39-23-11-13-26-43(39)46/h4-30H,1,3H2,2H3/b16-5+,24-7-
InChIKeyPAQLZNHEFPYMPG-MPZARZMQSA-N
MW602.78 g/mol
LogP12.43
Rot. Bonds7

About 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline

2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline (PubChem CID 144995257) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline
PubChem CID144995257
Molecular FormulaC45H34N2
Molecular Weight602.78 g/mol
Exact Mass602.27
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline
SMILESC=C/C=C\C1=C(C=C)c2cc(-c3ccccc3/C=C/C)cc3cccc(c23)N1c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H34N2/c1-4-7-24-41-36(6-3)40-29-33(37-21-9-8-17-31(37)16-5-2)28-32-18-14-27-44(45(32)40)47(41)35-20-15-19-34(30-35)46-42-25-12-10-22-38(42)39-23-11-13-26-43(39)46/h4-30H,1,3H2,2H3/b16-5+,24-7-
InChIKeyPAQLZNHEFPYMPG-MPZARZMQSA-N
XLogP12.43
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-carbazol-9-ylphenyl)-7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepine
CID 145004173
3-[9-(4-fluoranthen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;(3Z)-penta-1,3-diene
CID 145210805
8-(3-carbazol-9-ylphenyl)-15-phenyl-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 126682860
22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 145004207
(3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole
CID 142314955
1-[2-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]-9-phenylcarbazole
CID 170226579
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
bis(buta-1,3-diene);3-[9-(2-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 142314963
(3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole
CID 143920745
15-phenyl-8-(9-phenylcarbazol-3-yl)-4,6,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 126682730
15-phenyl-8-(9-phenylcarbazol-3-yl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 126682733
2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole
CID 118637396

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline (CID 144995257) is 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline is C=C/C=C\C1=C(C=C)c2cc(-c3ccccc3/C=C/C)cc3cccc(c23)N1c1cccc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline?
The InChIKey is PAQLZNHEFPYMPG-MPZARZMQSA-N. The full InChI is InChI=1S/C45H34N2/c1-4-7-24-41-36(6-3)40-29-33(37-21-9-8-17-31(37)16-5-2)28-32-18-14-27-44(45(32)40)47(41)35-20-15-19-34(30-35)46-42-25-12-10-22-38(42)39-23-11-13-26-43(39)46/h4-30H,1,3H2,2H3/b16-5+,24-7-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline?
2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline has a molecular weight of 602.78 g/mol, XLogP of 12.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1-(3-carbazol-9-ylphenyl)-3-ethenyl-5-[2-[(E)-prop-1-enyl]phenyl]benzo[de]quinoline is sourced from PubChem (CID 144995257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).