3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole

C45H31NS2 — CID 134175822

IUPAC3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)ccc2-c2ccc3c(c21)Sc1ccccc1S3
InChIInChI=1S/C45H31NS2/c1-45(2)37-27-31(19-21-33(37)35-22-24-42-44(43(35)45)48-41-18-9-8-17-40(41)47-42)29-12-10-11-28(25-29)30-20-23-39-36(26-30)34-15-6-7-16-38(34)46(39)32-13-4-3-5-14-32/h3-27H,1-2H3
InChIKeyZJIRBLCRNYLFIX-UHFFFAOYSA-N
MW649.88 g/mol
LogP13.04
Rot. Bonds3

About 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole

3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole (PubChem CID 134175822) has the molecular formula C45H31NS2 and a molecular weight of 649.88 g/mol. Its IUPAC name is 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole
PubChem CID134175822
Molecular FormulaC45H31NS2
Molecular Weight649.88 g/mol
Exact Mass649.19
IUPAC Name3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)ccc2-c2ccc3c(c21)Sc1ccccc1S3
InChIInChI=1S/C45H31NS2/c1-45(2)37-27-31(19-21-33(37)35-22-24-42-44(43(35)45)48-41-18-9-8-17-40(41)47-42)29-12-10-11-28(25-29)30-20-23-39-36(26-30)34-15-6-7-16-38(34)46(39)32-13-4-3-5-14-32/h3-27H,1-2H3
InChIKeyZJIRBLCRNYLFIX-UHFFFAOYSA-N
XLogP13.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.88
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 145441726
15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-18,25-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2(14),3,5,7,9,12,17(26),19,21,23,27-dodecaene
CID 134176068
15,15-dimethyl-11-(6-phenyl-3-pyridinyl)-18,25-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2(14),3,5,7,9,12,17(26),19,21,23,27-dodecaene
CID 134176079
3-(8-bromo-9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 142720413
3-[4-[9,9-dimethyl-7-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenylcarbazole
CID 59236172
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
3-[3-(9,9-dimethylfluoren-2-yl)-5-triphenylen-2-ylphenyl]-6,9-diphenylcarbazole;9-phenyl-3-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole;9-phenyl-3-[3-(4-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole
CID 161477367
3-[6-[9,9-dimethyl-7-[6-(9-phenylcarbazol-3-yl)naphthalen-2-yl]fluoren-2-yl]naphthalen-2-yl]-9-phenylcarbazole
CID 59236707
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,15-dimethyl-18,25-dithia-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),2(14),3,5(13),6,8,10,17(26),19,21,23,27-dodecaene
CID 134175955
3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3,5-diphenylphenyl)carbazole
CID 129311922
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
6-[3-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063937

Frequently Asked Questions

What is the IUPAC name of 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole (CID 134175822) is 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole is CC1(C)c2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)ccc2-c2ccc3c(c21)Sc1ccccc1S3.
What is the InChIKey of 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole?
The InChIKey is ZJIRBLCRNYLFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NS2/c1-45(2)37-27-31(19-21-33(37)35-22-24-42-44(43(35)45)48-41-18-9-8-17-40(41)47-42)29-12-10-11-28(25-29)30-20-23-39-36(26-30)34-15-6-7-16-38(34)46(39)32-13-4-3-5-14-32/h3-27H,1-2H3.
What are the key properties of 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole?
3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole has a molecular weight of 649.88 g/mol, XLogP of 13.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 134175822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).