3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole

C46H34N2 — CID 126695406

IUPAC3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole
SMILESC#C/C=C\C1=C(C)C(C)(C)c2c1ccc1c2c2ccccc2n1-c1ccccc1-c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C46H34N2/c1-5-6-17-31-30(2)46(3,4)45-36(31)28-29-43-44(45)37-22-11-16-27-42(37)48(43)41-26-15-10-21-35(41)34-20-9-14-25-40(34)47-38-23-12-7-18-32(38)33-19-8-13-24-39(33)47/h1,6-29H,2-4H3/b17-6-
InChIKeyILTFJVGQVFJJIX-FMQZQXMHSA-N
MW614.79 g/mol
LogP11.80
Rot. Bonds4

About 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole

3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole (PubChem CID 126695406) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole.

Molecular Properties

Compound Name3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole
PubChem CID126695406
Molecular FormulaC46H34N2
Molecular Weight614.79 g/mol
Exact Mass614.27
IUPAC Name3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole
SMILESC#C/C=C\C1=C(C)C(C)(C)c2c1ccc1c2c2ccccc2n1-c1ccccc1-c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C46H34N2/c1-5-6-17-31-30(2)46(3,4)45-36(31)28-29-43-44(45)37-22-11-16-27-42(37)48(43)41-26-15-10-21-35(41)34-20-9-14-25-40(34)47-38-23-12-7-18-32(38)33-19-8-13-24-39(33)47/h1,6-29H,2-4H3/b17-6-
InChIKeyILTFJVGQVFJJIX-FMQZQXMHSA-N
XLogP11.80
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole
CID 166716137
3-carbazol-9-yl-9-[2-[2-(4-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170224676
9-[2,6-bis(2-carbazol-9-ylphenyl)phenyl]-4-carbazol-9-ylcarbazole
CID 177114986
3,6-dimethyl-9-[2-[2-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170060425
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3-methylcarbazole
CID 170201849
5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155636706
5-(3-carbazol-9-ylphenyl)-12,12-dimethylindeno[1,2-c]carbazole
CID 118502372
9-[2-[3-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 154958336
4-carbazol-9-yl-9-(2-methylphenyl)carbazole
CID 174273239
9-[1'-[(Z)-but-1-en-3-ynyl]-2,7-di(carbazol-9-yl)-2'-methylspiro[fluorene-9,3'-indene]-5'-yl]carbazole;2-methyl-9H-carbazole
CID 144844199
2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-methylbenzonitrile
CID 118927776
9-[4-[2-(2-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-4-carbonitrile
CID 155081294

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole?
The IUPAC name of 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole (CID 126695406) is 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole.
What is the SMILES notation for 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole?
The canonical SMILES for 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole is C#C/C=C\C1=C(C)C(C)(C)c2c1ccc1c2c2ccccc2n1-c1ccccc1-c1ccccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole?
The InChIKey is ILTFJVGQVFJJIX-FMQZQXMHSA-N. The full InChI is InChI=1S/C46H34N2/c1-5-6-17-31-30(2)46(3,4)45-36(31)28-29-43-44(45)37-22-11-16-27-42(37)48(43)41-26-15-10-21-35(41)34-20-9-14-25-40(34)47-38-23-12-7-18-32(38)33-19-8-13-24-39(33)47/h1,6-29H,2-4H3/b17-6-.
What are the key properties of 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole?
3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole has a molecular weight of 614.79 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-en-3-ynyl]-6-[2-(2-carbazol-9-ylphenyl)phenyl]-1,1,2-trimethylcyclopenta[c]carbazole is sourced from PubChem (CID 126695406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).