9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole

C39H22N2S — CID 156577772

IUPAC9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole
SMILESc1cc2ccc3cc(-c4ccc5sc6cc(-n7c8ccccc8c8cccnc87)ccc6c5c4)cc4ccc(c1)c2c34
InChIInChI=1S/C39H22N2S/c1-2-9-34-30(7-1)32-8-4-18-40-39(32)41(34)29-15-16-31-33-21-25(14-17-35(33)42-36(31)22-29)28-19-26-12-10-23-5-3-6-24-11-13-27(20-28)38(26)37(23)24/h1-22H
InChIKeyQVVWGKNTYUATDY-UHFFFAOYSA-N
MW550.69 g/mol
LogP11.11
Rot. Bonds2

About 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole

9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole (PubChem CID 156577772) has the molecular formula C39H22N2S and a molecular weight of 550.69 g/mol. Its IUPAC name is 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole
PubChem CID156577772
Molecular FormulaC39H22N2S
Molecular Weight550.69 g/mol
Exact Mass550.15
IUPAC Name9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole
SMILESc1cc2ccc3cc(-c4ccc5sc6cc(-n7c8ccccc8c8cccnc87)ccc6c5c4)cc4ccc(c1)c2c34
InChIInChI=1S/C39H22N2S/c1-2-9-34-30(7-1)32-8-4-18-40-39(32)41(34)29-15-16-31-33-21-25(14-17-35(33)42-36(31)22-29)28-19-26-12-10-23-5-3-6-24-11-13-27(20-28)38(26)37(23)24/h1-22H
InChIKeyQVVWGKNTYUATDY-UHFFFAOYSA-N
XLogP11.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole
CID 169276093
9-(8-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)pyrido[2,3-b]indole
CID 132568147
9-(8-dibenzothiophen-2-yldibenzothiophen-3-yl)carbazole
CID 170688683
9-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole
CID 156578051
6-phenyl-5-(8-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)indolo[2,3-b]indole
CID 146631702
9-(7-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170278398
9-[7-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]carbazole
CID 169011175
9-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]pyrido[2,3-b]indole
CID 169276082
9-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]pyrido[2,3-b]indole
CID 156577666
9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole
CID 58099084
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
9-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]pyrido[2,3-b]indole
CID 169276085

Frequently Asked Questions

What is the IUPAC name of 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole?
The IUPAC name of 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole (CID 156577772) is 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole is c1cc2ccc3cc(-c4ccc5sc6cc(-n7c8ccccc8c8cccnc87)ccc6c5c4)cc4ccc(c1)c2c34.
What is the InChIKey of 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole?
The InChIKey is QVVWGKNTYUATDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2S/c1-2-9-34-30(7-1)32-8-4-18-40-39(32)41(34)29-15-16-31-33-21-25(14-17-35(33)42-36(31)22-29)28-19-26-12-10-23-5-3-6-24-11-13-27(20-28)38(26)37(23)24/h1-22H.
What are the key properties of 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole?
9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole has a molecular weight of 550.69 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole is sourced from PubChem (CID 156577772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).