5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal

C103H99N3O3S3 — CID 157129021

IUPAC5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=O)s5)cc4C4CCCC43)ccc21.CCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5cc(C)c(C=O)s5)cc4C4CCCC43)ccc21.Cc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1C=O
InChIInChI=1S/C38H41NOS.C33H29NOS.C32H29NOS/c1-4-6-19-38(20-7-5-2)32-13-9-8-11-28(32)30-23-27(16-17-33(30)38)39-34-14-10-12-29(34)31-22-26(15-18-35(31)39)36-21-25(3)37(24-40)41-36;1-33(2)28-10-4-3-8-24(28)26-20-22(13-15-29(26)33)34-30-11-5-9-25(30)27-19-21(12-16-31(27)34)32-17-14-23(36-32)7-6-18-35;1-19-15-30(35-31(19)18-34)20-11-14-29-25(16-20)23-8-6-10-28(23)33(29)21-12-13-27-24(17-21)22-7-4-5-9-26(22)32(27,2)3/h8-9,11,13,15-18,21-24,29,34H,4-7,10,12,14,19-20H2,1-3H3;3-4,6-8,10,12-20,25,30H,5,9,11H2,1-2H3;4-5,7,9,11-18,23,28H,6,8,10H2,1-3H3/b;7-6+;
InChIKeyAIVMSEVPPYUQIZ-FPCGKXSPSA-N
MW1523.14 g/mol
LogP28.32
Rot. Bonds16

About 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal

5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal (PubChem CID 157129021) has the molecular formula C103H99N3O3S3 and a molecular weight of 1523.14 g/mol. Its IUPAC name is 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal.

Molecular Properties

Compound Name5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal
PubChem CID157129021
Molecular FormulaC103H99N3O3S3
Molecular Weight1523.14 g/mol
Exact Mass1521.68
IUPAC Name5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=O)s5)cc4C4CCCC43)ccc21.CCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5cc(C)c(C=O)s5)cc4C4CCCC43)ccc21.Cc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1C=O
InChIInChI=1S/C38H41NOS.C33H29NOS.C32H29NOS/c1-4-6-19-38(20-7-5-2)32-13-9-8-11-28(32)30-23-27(16-17-33(30)38)39-34-14-10-12-29(34)31-22-26(15-18-35(31)39)36-21-25(3)37(24-40)41-36;1-33(2)28-10-4-3-8-24(28)26-20-22(13-15-29(26)33)34-30-11-5-9-25(30)27-19-21(12-16-31(27)34)32-17-14-23(36-32)7-6-18-35;1-19-15-30(35-31(19)18-34)20-11-14-29-25(16-20)23-8-6-10-28(23)33(29)21-12-13-27-24(17-21)22-7-4-5-9-26(22)32(27,2)3/h8-9,11,13,15-18,21-24,29,34H,4-7,10,12,14,19-20H2,1-3H3;3-4,6-8,10,12-20,25,30H,5,9,11H2,1-2H3;4-5,7,9,11-18,23,28H,6,8,10H2,1-3H3/b;7-6+;
InChIKeyAIVMSEVPPYUQIZ-FPCGKXSPSA-N
XLogP28.32
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001523.14
LogP ≤ 528.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal with MolForge

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Related Compounds

2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid
CID 126726827
(2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726791
(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726766
4-(9,9-dibutylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 140671960
4-(9,9-dimethylfluoren-2-yl)-7-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 67819649
(Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177388821
5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
CID 126726834
(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal
CID 102328070
5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
CID 170838393
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
(2E)-2-[[(5aR,10aR)-5-[4-(2,2-diphenylethenyl)phenyl]-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b]indol-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[(4bR,8aR)-9-[4-(2,2-diphenylethenyl)phenyl]-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[(4bR,8aS)-9-[4-(2,2-diphenylethenyl)phenyl]-4b-methyl-6,7,8,8a-tetrahydro-5H-carbazol-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1-ethyl-3-oxoindole-6-carboxylic acid;(2'Z)-2'-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1'-oxospiro[cyclohexane-1,3'-indene]-5'-carboxylic acid;(2E)-2-[[1-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydroindol-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[(2S,3S)-1-[4-(2,2-diphenylethenyl)phenyl]-2,3-dimethyl-2,3-dihydroindol-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid;(2E)-2-[[1-[4-(2,2-diphenylethenyl)phenyl]-2-methyl-2,3-dihydroindol-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 160781323
5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid
CID 135215227

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal?
The IUPAC name of 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal (CID 157129021) is 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal.
What is the SMILES notation for 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal?
The canonical SMILES for 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal is CC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=O)s5)cc4C4CCCC43)ccc21.CCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5cc(C)c(C=O)s5)cc4C4CCCC43)ccc21.Cc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1C=O.
What is the InChIKey of 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal?
The InChIKey is AIVMSEVPPYUQIZ-FPCGKXSPSA-N. The full InChI is InChI=1S/C38H41NOS.C33H29NOS.C32H29NOS/c1-4-6-19-38(20-7-5-2)32-13-9-8-11-28(32)30-23-27(16-17-33(30)38)39-34-14-10-12-29(34)31-22-26(15-18-35(31)39)36-21-25(3)37(24-40)41-36;1-33(2)28-10-4-3-8-24(28)26-20-22(13-15-29(26)33)34-30-11-5-9-25(30)27-19-21(12-16-31(27)34)32-17-14-23(36-32)7-6-18-35;1-19-15-30(35-31(19)18-34)20-11-14-29-25(16-20)23-8-6-10-28(23)33(29)21-12-13-27-24(17-21)22-7-4-5-9-26(22)32(27,2)3/h8-9,11,13,15-18,21-24,29,34H,4-7,10,12,14,19-20H2,1-3H3;3-4,6-8,10,12-20,25,30H,5,9,11H2,1-2H3;4-5,7,9,11-18,23,28H,6,8,10H2,1-3H3/b;7-6+;.
What are the key properties of 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal?
5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal has a molecular weight of 1523.14 g/mol, XLogP of 28.32, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal is sourced from PubChem (CID 157129021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).