2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C37H25N3S — CID 130333603

IUPAC2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3cc21
InChIInChI=1S/C37H25N3S/c1-37(2)28-17-9-6-14-23(28)26-20-27-24-15-7-10-18-30(24)40(31(27)21-29(26)37)36-38-34(22-12-4-3-5-13-22)33-25-16-8-11-19-32(25)41-35(33)39-36/h3-21H,1-2H3
InChIKeyZFJGFIJKHBMKKP-UHFFFAOYSA-N
MW543.70 g/mol
LogP9.91
Rot. Bonds2

About 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130333603) has the molecular formula C37H25N3S and a molecular weight of 543.70 g/mol. Its IUPAC name is 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID130333603
Molecular FormulaC37H25N3S
Molecular Weight543.70 g/mol
Exact Mass543.18
IUPAC Name2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3cc21
InChIInChI=1S/C37H25N3S/c1-37(2)28-17-9-6-14-23(28)26-20-27-24-15-7-10-18-30(24)40(31(27)21-29(26)37)36-38-34(22-12-4-3-5-13-22)33-25-16-8-11-19-32(25)41-35(33)39-36/h3-21H,1-2H3
InChIKeyZFJGFIJKHBMKKP-UHFFFAOYSA-N
XLogP9.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

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[2,3-d]pyrimidine
CID 166003606
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 118888370
5-[4-dibenzothiophen-1-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 130327255
11-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138662844
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;methane
CID 160846132
4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 166902108
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
2-[3-(7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20,22,24,26(30),27-tetradecaen-11-yl)carbazol-9-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 134437106
5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 130333673
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 130333603) is 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3cc21.
What is the InChIKey of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZFJGFIJKHBMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3S/c1-37(2)28-17-9-6-14-23(28)26-20-27-24-15-7-10-18-30(24)40(31(27)21-29(26)37)36-38-34(22-12-4-3-5-13-22)33-25-16-8-11-19-32(25)41-35(33)39-36/h3-21H,1-2H3.
What are the key properties of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 543.70 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130333603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).