6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline

C50H35N3S — CID 155018415

IUPAC6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
SMILESC1=CC2=c3sc4ccccc4c3=C(c3ccc(C4=CC(c5ccccc5)=CC(c5ccc(-n6c7ccccc7c7ccccc76)cc5)N4)cc3)NC2C=C1
InChIInChI=1S/C50H35N3S/c1-2-12-32(13-3-1)36-30-43(51-44(31-36)34-26-28-37(29-27-34)53-45-19-9-5-14-38(45)39-15-6-10-20-46(39)53)33-22-24-35(25-23-33)49-48-41-17-7-11-21-47(41)54-50(48)40-16-4-8-18-42(40)52-49/h1-31,42,44,51-52H
InChIKeyHMKMNRLWUYCHLC-UHFFFAOYSA-N
MW709.92 g/mol
LogP10.17
Rot. Bonds5

About 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline

6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline (PubChem CID 155018415) has the molecular formula C50H35N3S and a molecular weight of 709.92 g/mol. Its IUPAC name is 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
PubChem CID155018415
Molecular FormulaC50H35N3S
Molecular Weight709.92 g/mol
Exact Mass709.26
IUPAC Name6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
SMILESC1=CC2=c3sc4ccccc4c3=C(c3ccc(C4=CC(c5ccccc5)=CC(c5ccc(-n6c7ccccc7c7ccccc76)cc5)N4)cc3)NC2C=C1
InChIInChI=1S/C50H35N3S/c1-2-12-32(13-3-1)36-30-43(51-44(31-36)34-26-28-37(29-27-34)53-45-19-9-5-14-38(45)39-15-6-10-20-46(39)53)33-22-24-35(25-23-33)49-48-41-17-7-11-21-47(41)54-50(48)40-16-4-8-18-42(40)52-49/h1-31,42,44,51-52H
InChIKeyHMKMNRLWUYCHLC-UHFFFAOYSA-N
XLogP10.17
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.92
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline with MolForge

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Related Compounds

9-[3-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]carbazole
CID 130180910
8-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6-phenyl-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
CID 155018252
12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole
CID 163492773
9-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene
CID 135162977
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
6-[9-[3-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]carbazol-4-yl]-9-phenylpyrido[2,3-b]indole
CID 118587049
15-phenyl-11-[4-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 144969868
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
dibenzothiophene;9-phenylcarbazole
CID 142415981
9-[3-(4,6-diphenyl-1,2-dihydropyridin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135163040
11-[4-[(2R)-6-(2-methylphenyl)-1,2-dihydropyridin-2-yl]phenyl]-5-[4-(6-phenyl-2-pyridinyl)phenyl]indolo[3,2-b]carbazole
CID 163450168
3-[9-(4,6-diphenyl-1,2-dihydropyridin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 146280207

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline (CID 155018415) is 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline is C1=CC2=c3sc4ccccc4c3=C(c3ccc(C4=CC(c5ccccc5)=CC(c5ccc(-n6c7ccccc7c7ccccc76)cc5)N4)cc3)NC2C=C1.
What is the InChIKey of 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is HMKMNRLWUYCHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3S/c1-2-12-32(13-3-1)36-30-43(51-44(31-36)34-26-28-37(29-27-34)53-45-19-9-5-14-38(45)39-15-6-10-20-46(39)53)33-22-24-35(25-23-33)49-48-41-17-7-11-21-47(41)54-50(48)40-16-4-8-18-42(40)52-49/h1-31,42,44,51-52H.
What are the key properties of 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?
6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 709.92 g/mol, XLogP of 10.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-carbazol-9-ylphenyl)-4-phenyl-1,2-dihydropyridin-6-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 155018415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).