3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole

C42H31N3S — CID 163646384

IUPAC3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole
SMILESC[C@H]1/C=C\C=C/CN(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3sc4ccccc4c23)c2ccncc21
InChIInChI=1S/C42H31N3S/c1-28-12-4-3-11-23-44(36-21-22-43-27-35(28)36)39-25-30(26-41-42(39)33-16-8-10-18-40(33)46-41)29-19-20-38-34(24-29)32-15-7-9-17-37(32)45(38)31-13-5-2-6-14-31/h2-22,24-28H,23H2,1H3/b11-3-,12-4-/t28-/m0/s1
InChIKeyIIOIJNXGPXHJKW-ODIUPNCBSA-N
MW609.80 g/mol
LogP11.58
Rot. Bonds3

About 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole

3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole (PubChem CID 163646384) has the molecular formula C42H31N3S and a molecular weight of 609.80 g/mol. Its IUPAC name is 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole
PubChem CID163646384
Molecular FormulaC42H31N3S
Molecular Weight609.80 g/mol
Exact Mass609.22
IUPAC Name3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole
SMILESC[C@H]1/C=C\C=C/CN(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3sc4ccccc4c23)c2ccncc21
InChIInChI=1S/C42H31N3S/c1-28-12-4-3-11-23-44(36-21-22-43-27-35(28)36)39-25-30(26-41-42(39)33-16-8-10-18-40(33)46-41)29-19-20-38-34(24-29)32-15-7-9-17-37(32)45(38)31-13-5-2-6-14-31/h2-22,24-28H,23H2,1H3/b11-3-,12-4-/t28-/m0/s1
InChIKeyIIOIJNXGPXHJKW-ODIUPNCBSA-N
XLogP11.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712
3-(1-methyldibenzothiophen-3-yl)-9-phenylcarbazole
CID 147051964
CID 146717343
CID 146717343
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
3-[9-(3-dibenzothiophen-3-yl-5-phenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 155305939
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
3-(9-phenylcarbazol-3-yl)-9-(1-phenyldibenzothiophen-2-yl)carbazole
CID 174371073
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)pyrido[3,4-b]indole
CID 90336700

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole (CID 163646384) is 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole is C[C@H]1/C=C\C=C/CN(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc3sc4ccccc4c23)c2ccncc21.
What is the InChIKey of 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole?
The InChIKey is IIOIJNXGPXHJKW-ODIUPNCBSA-N. The full InChI is InChI=1S/C42H31N3S/c1-28-12-4-3-11-23-44(36-21-22-43-27-35(28)36)39-25-30(26-41-42(39)33-16-8-10-18-40(33)46-41)29-19-20-38-34(24-29)32-15-7-9-17-37(32)45(38)31-13-5-2-6-14-31/h2-22,24-28H,23H2,1H3/b11-3-,12-4-/t28-/m0/s1.
What are the key properties of 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole?
3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole has a molecular weight of 609.80 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3Z,5Z,7S)-7-methyl-2,7-dihydropyrido[4,3-b]azonin-1-yl]dibenzothiophen-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 163646384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).