2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C51H33N3S — CID 142571900

IUPAC2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2cc(-c3cccc4c5cc6ccccc6cc5n(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c34)ccc2-c2c1ccc1ccccc21
InChIInChI=1S/C51H33N3S/c1-51(2)41-26-24-30-13-8-9-18-35(30)45(41)38-25-23-34(28-42(38)51)36-20-12-21-37-40-27-32-16-6-7-17-33(32)29-43(40)54(48(36)37)50-52-46(31-14-4-3-5-15-31)49-47(53-50)39-19-10-11-22-44(39)55-49/h3-29H,1-2H3
InChIKeyKTIPFRFISPFHCQ-UHFFFAOYSA-N
MW719.91 g/mol
LogP13.89
Rot. Bonds3

About 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142571900) has the molecular formula C51H33N3S and a molecular weight of 719.91 g/mol. Its IUPAC name is 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142571900
Molecular FormulaC51H33N3S
Molecular Weight719.91 g/mol
Exact Mass719.24
IUPAC Name2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2cc(-c3cccc4c5cc6ccccc6cc5n(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c34)ccc2-c2c1ccc1ccccc21
InChIInChI=1S/C51H33N3S/c1-51(2)41-26-24-30-13-8-9-18-35(30)45(41)38-25-23-34(28-42(38)51)36-20-12-21-37-40-27-32-16-6-7-17-33(32)29-43(40)54(48(36)37)50-52-46(31-14-4-3-5-15-31)49-47(53-50)39-19-10-11-22-44(39)55-49/h3-29H,1-2H3
InChIKeyKTIPFRFISPFHCQ-UHFFFAOYSA-N
XLogP13.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 142570065
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane
CID 142569829
2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140905578
2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571288
2-(12,12-dimethyl-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-undecaen-16-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146271012
1-(7,7-dimethylbenzo[g]fluoren-9-yl)-6-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 142569637
8-(7,7-dimethylbenzo[g]fluoren-9-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 142571600
2-(3,3-dimethyl-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140918083
4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163902972
2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 142570325
2-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 90276293
13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 126718425

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142571900) is 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2cc(-c3cccc4c5cc6ccccc6cc5n(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c34)ccc2-c2c1ccc1ccccc21.
What is the InChIKey of 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KTIPFRFISPFHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3S/c1-51(2)41-26-24-30-13-8-9-18-35(30)45(41)38-25-23-34(28-42(38)51)36-20-12-21-37-40-27-32-16-6-7-17-33(32)29-43(40)54(48(36)37)50-52-46(31-14-4-3-5-15-31)49-47(53-50)39-19-10-11-22-44(39)55-49/h3-29H,1-2H3.
What are the key properties of 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 719.91 g/mol, XLogP of 13.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142571900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).