1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole

C36H26N4S2 — CID 163656195

IUPAC1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole
SMILESC=Cc1sccc1-c1nccc2c3ccccc3n(CCn3c4ccccc4c4ccnc(-c5ccsc5C=C)c43)c12
InChIInChI=1S/C36H26N4S2/c1-3-31-27(15-21-41-31)33-35-25(13-17-37-33)23-9-5-7-11-29(23)39(35)19-20-40-30-12-8-6-10-24(30)26-14-18-38-34(36(26)40)28-16-22-42-32(28)4-2/h3-18,21-22H,1-2,19-20H2
InChIKeyIQKZXRHTTHSOGL-UHFFFAOYSA-N
MW578.77 g/mol
LogP10.14
Rot. Bonds7

About 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole

1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole (PubChem CID 163656195) has the molecular formula C36H26N4S2 and a molecular weight of 578.77 g/mol. Its IUPAC name is 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole
PubChem CID163656195
Molecular FormulaC36H26N4S2
Molecular Weight578.77 g/mol
Exact Mass578.16
IUPAC Name1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole
SMILESC=Cc1sccc1-c1nccc2c3ccccc3n(CCn3c4ccccc4c4ccnc(-c5ccsc5C=C)c43)c12
InChIInChI=1S/C36H26N4S2/c1-3-31-27(15-21-41-31)33-35-25(13-17-37-33)23-9-5-7-11-29(23)39(35)19-20-40-30-12-8-6-10-24(30)26-14-18-38-34(36(26)40)28-16-22-42-32(28)4-2/h3-18,21-22H,1-2,19-20H2
InChIKeyIQKZXRHTTHSOGL-UHFFFAOYSA-N
XLogP10.14
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole?
The IUPAC name of 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole (CID 163656195) is 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole is C=Cc1sccc1-c1nccc2c3ccccc3n(CCn3c4ccccc4c4ccnc(-c5ccsc5C=C)c43)c12.
What is the InChIKey of 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole?
The InChIKey is IQKZXRHTTHSOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4S2/c1-3-31-27(15-21-41-31)33-35-25(13-17-37-33)23-9-5-7-11-29(23)39(35)19-20-40-30-12-8-6-10-24(30)26-14-18-38-34(36(26)40)28-16-22-42-32(28)4-2/h3-18,21-22H,1-2,19-20H2.
What are the key properties of 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole?
1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole has a molecular weight of 578.77 g/mol, XLogP of 10.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenylthiophen-3-yl)-9-[2-[1-(2-ethenylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole is sourced from PubChem (CID 163656195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).