3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane

C71H73N5 — CID 144614737

IUPAC3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane
SMILESC=C/C=C\c1c(C)n(C)c2cccc(C)c12.CC.CCCC1(CCC)c2cc(C)ccc2-c2c1cc(N(c1ccccc1)c1cccc3c1c1ccccc1n3C)c1cc(C)c(C#N)cc21.Cc1ccc(C)c(C#N)c1
InChIInChI=1S/C45H41N3.C15H17N.C9H9N.C2H6/c1-6-22-45(23-7-2)37-24-29(3)20-21-33(37)43-36-26-31(28-46)30(4)25-35(36)42(27-38(43)45)48(32-14-9-8-10-15-32)41-19-13-18-40-44(41)34-16-11-12-17-39(34)47(40)5;1-5-6-9-13-12(3)16(4)14-10-7-8-11(2)15(13)14;1-7-3-4-8(2)9(5-7)6-10;1-2/h8-21,24-27H,6-7,22-23H2,1-5H3;5-10H,1H2,2-4H3;3-5H,1-2H3;1-2H3/b;9-6-;;
InChIKeyVPDBGNDPGZNMKO-PKYZLTAGSA-N
MW996.40 g/mol
LogP19.51
Rot. Bonds9

About 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane

3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane (PubChem CID 144614737) has the molecular formula C71H73N5 and a molecular weight of 996.40 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane
PubChem CID144614737
Molecular FormulaC71H73N5
Molecular Weight996.40 g/mol
Exact Mass995.59
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane
SMILESC=C/C=C\c1c(C)n(C)c2cccc(C)c12.CC.CCCC1(CCC)c2cc(C)ccc2-c2c1cc(N(c1ccccc1)c1cccc3c1c1ccccc1n3C)c1cc(C)c(C#N)cc21.Cc1ccc(C)c(C#N)c1
InChIInChI=1S/C45H41N3.C15H17N.C9H9N.C2H6/c1-6-22-45(23-7-2)37-24-29(3)20-21-33(37)43-36-26-31(28-46)30(4)25-35(36)42(27-38(43)45)48(32-14-9-8-10-15-32)41-19-13-18-40-44(41)34-16-11-12-17-39(34)47(40)5;1-5-6-9-13-12(3)16(4)14-10-7-8-11(2)15(13)14;1-7-3-4-8(2)9(5-7)6-10;1-2/h8-21,24-27H,6-7,22-23H2,1-5H3;5-10H,1H2,2-4H3;3-5H,1-2H3;1-2H3/b;9-6-;;
InChIKeyVPDBGNDPGZNMKO-PKYZLTAGSA-N
XLogP19.51
TPSA60.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.40
LogP ≤ 519.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane with MolForge

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Related Compounds

9-methyl-N-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)-N-phenylcarbazol-4-amine;toluene;1,2-xylene
CID 144614546
5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine
CID 118049238
7,7-diethyl-9-[(Z)-3-(9-methylcarbazol-4-yl)-2-phenylprop-1-enyl]-N-(9-methyl-9H-fluoren-4-yl)-N-phenylbenzo[c]fluoren-5-amine
CID 90129005
N-dibenzofuran-1-yl-9-methyl-N-(7,7,9-trimethylbenzo[c]fluoren-5-yl)carbazol-3-amine;ethane;1-fluoro-2-methylbenzene;1-methyl-4-phenylbenzene
CID 144614329
2-[9-[9-[5-[4-(3-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2,5-dicyanophenyl]-7,7-dimethylindeno[2,1-b]carbazol-3-yl]carbazol-4-yl]-7,7-dimethyl-1-(N-phenylanilino)indeno[2,1-b]carbazol-5-yl]-5-[7,7-dimethyl-1-(N-phenylanilino)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 155451089
N-[4-[2-[4-[1-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[e]indol-3-yl]phenyl]phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 134384104
3-[dibenzothiophen-4-yl-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)amino]benzonitrile
CID 144614681
2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791348
1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile
CID 134604240
N-dibenzothiophen-4-yl-9-ethyl-N-(9-methyl-7,7-diphenylbenzo[c]fluoren-5-yl)carbazol-2-amine
CID 144613701
N-dibenzothiophen-1-yl-9-methyl-N-(7,7,9-trimethylbenzo[c]fluoren-5-yl)carbazol-3-amine;9-ethyl-3-methyl-9H-fluorene;toluene
CID 144614559
3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile
CID 14597878

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane (CID 144614737) is 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane is C=C/C=C\c1c(C)n(C)c2cccc(C)c12.CC.CCCC1(CCC)c2cc(C)ccc2-c2c1cc(N(c1ccccc1)c1cccc3c1c1ccccc1n3C)c1cc(C)c(C#N)cc21.Cc1ccc(C)c(C#N)c1.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane?
The InChIKey is VPDBGNDPGZNMKO-PKYZLTAGSA-N. The full InChI is InChI=1S/C45H41N3.C15H17N.C9H9N.C2H6/c1-6-22-45(23-7-2)37-24-29(3)20-21-33(37)43-36-26-31(28-46)30(4)25-35(36)42(27-38(43)45)48(32-14-9-8-10-15-32)41-19-13-18-40-44(41)34-16-11-12-17-39(34)47(40)5;1-5-6-9-13-12(3)16(4)14-10-7-8-11(2)15(13)14;1-7-3-4-8(2)9(5-7)6-10;1-2/h8-21,24-27H,6-7,22-23H2,1-5H3;5-10H,1H2,2-4H3;3-5H,1-2H3;1-2H3/b;9-6-;;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane?
3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane has a molecular weight of 996.40 g/mol, XLogP of 19.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-1,2,4-trimethylindole;2,5-dimethylbenzonitrile;3,9-dimethyl-5-(N-(9-methylcarbazol-4-yl)anilino)-7,7-dipropylbenzo[c]fluorene-2-carbonitrile;ethane is sourced from PubChem (CID 144614737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).