1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol

C40H24N10S — CID 137305760

IUPAC1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol
SMILESSc1nnnn1-c1cccc(-n2c3ccc(-n4c5ccc(-n6c7ccccc7c7ncccc76)cc5c5ncccc54)cc3c3ncccc32)c1
InChIInChI=1S/C40H24N10S/c51-40-44-45-46-50(40)27-8-3-7-24(21-27)47-32-16-15-26(23-29(32)38-35(47)12-5-19-42-38)49-33-17-14-25(22-30(33)39-36(49)13-6-20-43-39)48-31-10-2-1-9-28(31)37-34(48)11-4-18-41-37/h1-23H,(H,44,46,51)
InChIKeyHYTAOENTCUZJJD-UHFFFAOYSA-N
MW676.77 g/mol
LogP8.43
Rot. Bonds4

About 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol

1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol (PubChem CID 137305760) has the molecular formula C40H24N10S and a molecular weight of 676.77 g/mol. Its IUPAC name is 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol.

Molecular Properties

Compound Name1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol
PubChem CID137305760
Molecular FormulaC40H24N10S
Molecular Weight676.77 g/mol
Exact Mass676.19
IUPAC Name1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol
SMILESSc1nnnn1-c1cccc(-n2c3ccc(-n4c5ccc(-n6c7ccccc7c7ncccc76)cc5c5ncccc54)cc3c3ncccc32)c1
InChIInChI=1S/C40H24N10S/c51-40-44-45-46-50(40)27-8-3-7-24(21-27)47-32-16-15-26(23-29(32)38-35(47)12-5-19-42-38)49-33-17-14-25(22-30(33)39-36(49)13-6-20-43-39)48-31-10-2-1-9-28(31)37-34(48)11-4-18-41-37/h1-23H,(H,44,46,51)
InChIKeyHYTAOENTCUZJJD-UHFFFAOYSA-N
XLogP8.43
TPSA97.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol with MolForge

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Related Compounds

5-[3,5-bis(ethenyl)phenyl]-8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indole
CID 134274167
8-bromo-5-[3-(8-bromopyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 118000291
diphenyl-bis[3-(8-triphenylsilylpyrido[3,2-b]indol-5-yl)phenyl]silane
CID 90193795
8-[4-[4-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118517438
2-tert-butyl-5-(3-pyrido[3,2-b]indol-5-ylphenyl)pyrido[3,2-b]indole
CID 67988496
5-[4-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147682919
5-(16-pyrido[3,2-b]indol-5-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)pyrido[3,2-b]indole
CID 59147166
5-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indole
CID 139496482
8-(9-phenylcarbazol-2-yl)-5-(3-phenylphenyl)pyrido[3,2-b]indole;8-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)pyrido[3,2-b]indole;5-(3-phenylphenyl)-8-[9-(4-phenylphenyl)carbazol-2-yl]pyrido[3,2-b]indole
CID 161395661
8-ethenyl-5-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)pyrido[3,2-b]indole
CID 59307384
8-[5-[5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-3-pyridinyl]pyrido[3,2-b]indol-8-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 118517417
5-pyridin-3-ylpyrido[3,2-b]indole
CID 59459758

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol?
The IUPAC name of 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol (CID 137305760) is 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol.
What is the SMILES notation for 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol?
The canonical SMILES for 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol is Sc1nnnn1-c1cccc(-n2c3ccc(-n4c5ccc(-n6c7ccccc7c7ncccc76)cc5c5ncccc54)cc3c3ncccc32)c1.
What is the InChIKey of 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol?
The InChIKey is HYTAOENTCUZJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N10S/c51-40-44-45-46-50(40)27-8-3-7-24(21-27)47-32-16-15-26(23-29(32)38-35(47)12-5-19-42-38)49-33-17-14-25(22-30(33)39-36(49)13-6-20-43-39)48-31-10-2-1-9-28(31)37-34(48)11-4-18-41-37/h1-23H,(H,44,46,51).
What are the key properties of 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol?
1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol has a molecular weight of 676.77 g/mol, XLogP of 8.43, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indol-5-yl]phenyl]tetrazole-5-thiol is sourced from PubChem (CID 137305760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).