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

C32H22N4S2 — CID 140711325

IUPAC9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole
SMILESc1csc(Cn2c3ccccc3c3cc(-c4nccc5c6ccccc6n(Cc6cccs6)c45)ncc32)c1
InChIInChI=1S/C32H22N4S2/c1-4-12-29-23(9-1)25-13-14-33-31(32(25)36(29)20-22-8-6-16-38-22)27-17-26-24-10-2-3-11-28(24)35(30(26)18-34-27)19-21-7-5-15-37-21/h1-18H,19-20H2
InChIKeyHPAFFDKKGZWBBD-UHFFFAOYSA-N
MW526.69 g/mol
LogP8.58
Rot. Bonds5

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

9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole (PubChem CID 140711325) has the molecular formula C32H22N4S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole
PubChem CID140711325
Molecular FormulaC32H22N4S2
Molecular Weight526.69 g/mol
Exact Mass526.13
IUPAC Name9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole
SMILESc1csc(Cn2c3ccccc3c3cc(-c4nccc5c6ccccc6n(Cc6cccs6)c45)ncc32)c1
InChIInChI=1S/C32H22N4S2/c1-4-12-29-23(9-1)25-13-14-33-31(32(25)36(29)20-22-8-6-16-38-22)27-17-26-24-10-2-3-11-28(24)35(30(26)18-34-27)19-21-7-5-15-37-21/h1-18H,19-20H2
InChIKeyHPAFFDKKGZWBBD-UHFFFAOYSA-N
XLogP8.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methylthiophen-3-yl)-9-[2-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]ethyl]pyrido[3,4-b]indole
CID 135188406
1-(2-methylthiophen-3-yl)-9-[6-[1-(2-methylthiophen-3-yl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
CID 71539198
1-thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
CID 71539239
5-(carbazol-9-ylmethyl)-2-chloro-1,3-thiazole
CID 79764556
5,11-bis(pyridin-2-ylmethyl)indolo[3,2-b]carbazole
CID 102503171
9-(1-pyridin-2-ylpyrido[3,4-b]indol-9-yl)nonan-1-amine
CID 154704000
1-(6-methyl-3-pyridinyl)-9-[12-[1-(6-methyl-3-pyridinyl)pyrido[3,4-b]indol-9-yl]dodecyl]pyrido[3,4-b]indole
CID 71539238
1-methyl-9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole
CID 156780758
heptakis(carbon dioxide);N,N-dibutyl-4-[3-[9-[4-(dibutylamino)phenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]aniline;9-methyl-1-(9-methylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole;bis(9-methyl-3-(9-methylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indole);2-[3-(9-methylpyrido[3,4-b]indol-3-yl)pyrido[3,4-b]indol-9-yl]acetic acid;9-[(5-methylthiophen-2-yl)methyl]-1-[9-[(5-methylthiophen-2-yl)methyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole;hexakis(2-pyridin-2-ylpyridine-4-carboxylic acid);hexakis(ruthenium(2+));dodecaisothiocyanate
CID 160533838
9-[[6-[5-(carbazol-9-ylmethyl)-2-pyridinyl]-3-pyridinyl]methyl]carbazole
CID 118352521
9-[(4-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole
CID 17039129
9-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-3-amine
CID 102259553

Frequently Asked Questions

What is the IUPAC name of 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole?
The IUPAC name of 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole (CID 140711325) is 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole?
The canonical SMILES for 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole is c1csc(Cn2c3ccccc3c3cc(-c4nccc5c6ccccc6n(Cc6cccs6)c45)ncc32)c1.
What is the InChIKey of 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole?
The InChIKey is HPAFFDKKGZWBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4S2/c1-4-12-29-23(9-1)25-13-14-33-31(32(25)36(29)20-22-8-6-16-38-22)27-17-26-24-10-2-3-11-28(24)35(30(26)18-34-27)19-21-7-5-15-37-21/h1-18H,19-20H2.
What are the key properties of 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole?
9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole has a molecular weight of 526.69 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(thiophen-2-ylmethyl)-1-[9-(thiophen-2-ylmethyl)pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indole is sourced from PubChem (CID 140711325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).