3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine

C42H27N3S — CID 166944945

IUPAC3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine
SMILESC1=Cc2ccc(-c3ccc4c(c3)sc3nc(-n5c6ccccc6c6cc7ccccc7cc65)c(-c5ccccc5)nc34)cc2CC1
InChIInChI=1S/C42H27N3S/c1-2-11-27(12-3-1)39-41(45-36-17-9-8-16-33(36)35-23-29-14-6-7-15-30(29)24-37(35)45)44-42-40(43-39)34-21-20-32(25-38(34)46-42)31-19-18-26-10-4-5-13-28(26)22-31/h1-4,6-12,14-25H,5,13H2
InChIKeyKSPGKTKNLHMRNE-UHFFFAOYSA-N
MW605.77 g/mol
LogP11.39
Rot. Bonds3

About 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine

3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 166944945) has the molecular formula C42H27N3S and a molecular weight of 605.77 g/mol. Its IUPAC name is 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine
PubChem CID166944945
Molecular FormulaC42H27N3S
Molecular Weight605.77 g/mol
Exact Mass605.19
IUPAC Name3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine
SMILESC1=Cc2ccc(-c3ccc4c(c3)sc3nc(-n5c6ccccc6c6cc7ccccc7cc65)c(-c5ccccc5)nc34)cc2CC1
InChIInChI=1S/C42H27N3S/c1-2-11-27(12-3-1)39-41(45-36-17-9-8-16-33(36)35-23-29-14-6-7-15-30(29)24-37(35)45)44-42-40(43-39)34-21-20-32(25-38(34)46-42)31-19-18-26-10-4-5-13-28(26)22-31/h1-4,6-12,14-25H,5,13H2
InChIKeyKSPGKTKNLHMRNE-UHFFFAOYSA-N
XLogP11.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine
CID 137433490
2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146181623
5-(3-dibenzothiophen-3-yl-7-phenylquinoxalin-2-yl)benzo[b]carbazole
CID 139361418
3-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391929
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
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
3-benzo[b]carbazol-5-yl-2-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine
CID 137433474
2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
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
21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene
CID 163447462
3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
CID 138623862
3-[4-[7,8-dihydronaphthalen-2-yl-(4-phenylphenyl)methyl]phenyl]-9-phenylcarbazole
CID 146568610

Frequently Asked Questions

What is the IUPAC name of 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine (CID 166944945) is 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine is C1=Cc2ccc(-c3ccc4c(c3)sc3nc(-n5c6ccccc6c6cc7ccccc7cc65)c(-c5ccccc5)nc34)cc2CC1.
What is the InChIKey of 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is KSPGKTKNLHMRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3S/c1-2-11-27(12-3-1)39-41(45-36-17-9-8-16-33(36)35-23-29-14-6-7-15-30(29)24-37(35)45)44-42-40(43-39)34-21-20-32(25-38(34)46-42)31-19-18-26-10-4-5-13-28(26)22-31/h1-4,6-12,14-25H,5,13H2.
What are the key properties of 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine?
3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 605.77 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 166944945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).