2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine

C67H38ClN7S2 — CID 158438282

IUPAC2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILES[C-]#[N+]c1ccc(-c2nc3sc4ccccc4c3nc2-n2c3ccccc3c3cc4ccccc4cc32)cc1.[C-]#[N+]c1ccc(-c2nc3sc4ccccc4c3nc2Cl)cc1.c1ccc2c(c1)Cc1cc3ccccc3cc1-2
InChIInChI=1S/C33H18N4S.C17H8ClN3S.C17H12/c1-34-23-16-14-20(15-17-23)30-32(35-31-25-11-5-7-13-29(25)38-33(31)36-30)37-27-12-6-4-10-24(27)26-18-21-8-2-3-9-22(21)19-28(26)37;1-19-11-8-6-10(7-9-11)14-16(18)20-15-12-4-2-3-5-13(12)22-17(15)21-14;1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h2-19H;2-9H;1-9,11H,10H2
InChIKeyHCMPFHRRORVAKT-UHFFFAOYSA-N
MW1040.68 g/mol
LogP19.44
Rot. Bonds3

About 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine

2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 158438282) has the molecular formula C67H38ClN7S2 and a molecular weight of 1040.68 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID158438282
Molecular FormulaC67H38ClN7S2
Molecular Weight1040.68 g/mol
Exact Mass1039.23
IUPAC Name2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILES[C-]#[N+]c1ccc(-c2nc3sc4ccccc4c3nc2-n2c3ccccc3c3cc4ccccc4cc32)cc1.[C-]#[N+]c1ccc(-c2nc3sc4ccccc4c3nc2Cl)cc1.c1ccc2c(c1)Cc1cc3ccccc3cc1-2
InChIInChI=1S/C33H18N4S.C17H8ClN3S.C17H12/c1-34-23-16-14-20(15-17-23)30-32(35-31-25-11-5-7-13-29(25)38-33(31)36-30)37-27-12-6-4-10-24(27)26-18-21-8-2-3-9-22(21)19-28(26)37;1-19-11-8-6-10(7-9-11)14-16(18)20-15-12-4-2-3-5-13(12)22-17(15)21-14;1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h2-19H;2-9H;1-9,11H,10H2
InChIKeyHCMPFHRRORVAKT-UHFFFAOYSA-N
XLogP19.44
TPSA65.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.68
LogP ≤ 519.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine with MolForge

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Related Compounds

3-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;3-chloro-2-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 160676870
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 153453093
2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
4-benzo[b]carbazol-5-yl-2-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;11H-benzo[b]fluorene;4-chloro-2-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157427800
2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146181623
3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391929
2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391659
2-benzo[b]carbazol-5-yl-3-dibenzofuran-1-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146391818
3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine
CID 137433490
5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole
CID 153485325
14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaene
CID 134224853
16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 146554605

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 158438282) is 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine is [C-]#[N+]c1ccc(-c2nc3sc4ccccc4c3nc2-n2c3ccccc3c3cc4ccccc4cc32)cc1.[C-]#[N+]c1ccc(-c2nc3sc4ccccc4c3nc2Cl)cc1.c1ccc2c(c1)Cc1cc3ccccc3cc1-2.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is HCMPFHRRORVAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N4S.C17H8ClN3S.C17H12/c1-34-23-16-14-20(15-17-23)30-32(35-31-25-11-5-7-13-29(25)38-33(31)36-30)37-27-12-6-4-10-24(27)26-18-21-8-2-3-9-22(21)19-28(26)37;1-19-11-8-6-10(7-9-11)14-16(18)20-15-12-4-2-3-5-13(12)22-17(15)21-14;1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h2-19H;2-9H;1-9,11H,10H2.
What are the key properties of 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine?
2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 1040.68 g/mol, XLogP of 19.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine;11H-benzo[b]fluorene;2-chloro-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 158438282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).