4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C48H48N4S2 — CID 89432281

IUPAC4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(C)c4nc(-c5ccc6c7ccccc7n(CCCC)c6c5)c(-c5ccccc5)nc34)cc21
InChIInChI=1S/C48H48N4S2/c1-5-7-9-10-11-17-27-52-40-28-32(4)53-47(40)48-41(52)30-42(54-48)37-24-22-31(3)43-46(37)50-44(33-18-13-12-14-19-33)45(49-43)34-23-25-36-35-20-15-16-21-38(35)51(26-8-6-2)39(36)29-34/h12-16,18-25,28-30H,5-11,17,26-27H2,1-4H3
InChIKeyKNHVSUJHYNNPRO-UHFFFAOYSA-N
MW745.07 g/mol
LogP14.75
Rot. Bonds13

About 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 89432281) has the molecular formula C48H48N4S2 and a molecular weight of 745.07 g/mol. Its IUPAC name is 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID89432281
Molecular FormulaC48H48N4S2
Molecular Weight745.07 g/mol
Exact Mass744.33
IUPAC Name4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(C)c4nc(-c5ccc6c7ccccc7n(CCCC)c6c5)c(-c5ccccc5)nc34)cc21
InChIInChI=1S/C48H48N4S2/c1-5-7-9-10-11-17-27-52-40-28-32(4)53-47(40)48-41(52)30-42(54-48)37-24-22-31(3)43-46(37)50-44(33-18-13-12-14-19-33)45(49-43)34-23-25-36-35-20-15-16-21-38(35)51(26-8-6-2)39(36)29-34/h12-16,18-25,28-30H,5-11,17,26-27H2,1-4H3
InChIKeyKNHVSUJHYNNPRO-UHFFFAOYSA-N
XLogP14.75
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.07
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Related Compounds

9-methyl-2-[8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-3-phenylquinoxalin-2-yl]carbazole
CID 89447975
5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline
CID 89447962
CID 163999637
CID 163999637
3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole
CID 132603981
benzene;9-octylcarbazole
CID 175067369
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500615
4-methyl-10-[5-[7-(5-methylthiophen-2-yl)spiro[benzimidazole-2,1'-cyclopentane]-4-yl]thiophen-2-yl]-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 59827179
9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole
CID 58937437
9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 122216627

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 89432281) is 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCn1c2cc(C)sc2c2sc(-c3ccc(C)c4nc(-c5ccc6c7ccccc7n(CCCC)c6c5)c(-c5ccccc5)nc34)cc21.
What is the InChIKey of 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is KNHVSUJHYNNPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N4S2/c1-5-7-9-10-11-17-27-52-40-28-32(4)53-47(40)48-41(52)30-42(54-48)37-24-22-31(3)43-46(37)50-44(33-18-13-12-14-19-33)45(49-43)34-23-25-36-35-20-15-16-21-38(35)51(26-8-6-2)39(36)29-34/h12-16,18-25,28-30H,5-11,17,26-27H2,1-4H3.
What are the key properties of 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 745.07 g/mol, XLogP of 14.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 89432281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).