3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole

C30H21N5S+2 — CID 156677893

IUPAC3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole
SMILESC[N+]1=C=[N+](c2cccc(Sc3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)c2nccnc21
InChIInChI=1S/C30H21N5S/c1-33-20-34(30-29(33)31-16-17-32-30)22-10-7-11-23(18-22)36-24-14-15-28-26(19-24)25-12-5-6-13-27(25)35(28)21-8-3-2-4-9-21/h2-19H,1H3/q+2
InChIKeyAFCSAEWQXNOCSD-UHFFFAOYSA-N
MW483.60 g/mol
LogP7.02
Rot. Bonds4

About 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole

3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole (PubChem CID 156677893) has the molecular formula C30H21N5S+2 and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole
PubChem CID156677893
Molecular FormulaC30H21N5S+2
Molecular Weight483.60 g/mol
Exact Mass483.15
IUPAC Name3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole
SMILESC[N+]1=C=[N+](c2cccc(Sc3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)c2nccnc21
InChIInChI=1S/C30H21N5S/c1-33-20-34(30-29(33)31-16-17-32-30)22-10-7-11-23(18-22)36-24-14-15-28-26(19-24)25-12-5-6-13-27(25)35(28)21-8-3-2-4-9-21/h2-19H,1H3/q+2
InChIKeyAFCSAEWQXNOCSD-UHFFFAOYSA-N
XLogP7.02
TPSA36.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]-(9-pyridin-2-ylcarbazol-2-yl)silane
CID 170671441
3-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-phenylcarbazole
CID 156677903
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylsulfanylphenyl)phenyl]carbazole
CID 165075520
3-(6,9-diphenylcarbazol-3-yl)sulfanyl-9-[3-(9-methylcarbazol-3-yl)phenyl]-6-phenylcarbazole
CID 71232722
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
3-[2-[4-(4-carbazol-9-ylphenyl)-2-pyridinyl]-4-pyridinyl]-9-phenylcarbazole
CID 130326868
7-phenyl-5-quinoxalin-5-ylindolo[2,3-b]carbazole
CID 154952521
10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063815
CID 174239153
CID 174239153
ethane;5-phenyl-11-pyrimidin-2-ylindolo[3,2-b]carbazole
CID 123300627
3,6-dimethoxy-9-[4-[4-(3-methoxycarbazol-9-yl)phenyl]sulfanylphenyl]carbazole
CID 144918544

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole?
The IUPAC name of 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole (CID 156677893) is 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole.
What is the SMILES notation for 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole?
The canonical SMILES for 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole is C[N+]1=C=[N+](c2cccc(Sc3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)c2nccnc21.
What is the InChIKey of 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole?
The InChIKey is AFCSAEWQXNOCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5S/c1-33-20-34(30-29(33)31-16-17-32-30)22-10-7-11-23(18-22)36-24-14-15-28-26(19-24)25-12-5-6-13-27(25)35(28)21-8-3-2-4-9-21/h2-19H,1H3/q+2.
What are the key properties of 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole?
3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole has a molecular weight of 483.60 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]sulfanyl-9-phenylcarbazole is sourced from PubChem (CID 156677893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).