2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine

C49H33N3S — CID 118100174

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21
InChIInChI=1S/C49H33N3S/c1-49(2)40-20-9-6-17-38(40)46-44(49)45(32-27-28-42-39(29-32)35-15-7-10-21-41(35)52(42)33-13-4-3-5-14-33)50-48(51-46)31-25-23-30(24-26-31)34-18-12-19-37-36-16-8-11-22-43(36)53-47(34)37/h3-29H,1-2H3
InChIKeyWMZMATGJVWCGQB-UHFFFAOYSA-N
MW695.89 g/mol
LogP13.25
Rot. Bonds4

About 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine

2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine (PubChem CID 118100174) has the molecular formula C49H33N3S and a molecular weight of 695.89 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
PubChem CID118100174
Molecular FormulaC49H33N3S
Molecular Weight695.89 g/mol
Exact Mass695.24
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21
InChIInChI=1S/C49H33N3S/c1-49(2)40-20-9-6-17-38(40)46-44(49)45(32-27-28-42-39(29-32)35-15-7-10-21-41(35)52(42)33-13-4-3-5-14-33)50-48(51-46)31-25-23-30(24-26-31)34-18-12-19-37-36-16-8-11-22-43(36)53-47(34)37/h3-29H,1-2H3
InChIKeyWMZMATGJVWCGQB-UHFFFAOYSA-N
XLogP13.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100168
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
CID 118100295
11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130333924
11-[3-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130334510
4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine
CID 118100245
4-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,5-dimethyl-2-(4-phenylphenyl)indeno[1,2-d]pyrimidine;4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-5,5-dimethyl-2-(4-phenylphenyl)indeno[1,2-d]pyrimidine;5,5-dimethyl-4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 161246131
3-[4-(4-dibenzothiophen-4-ylphenyl)-2-phenylquinazolin-6-yl]-9-phenylcarbazole
CID 145159089
5,5-dimethyl-4-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 118100275
6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene
CID 90270315
2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine;2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-(3-phenylphenyl)indeno[1,2-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine;2-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine
CID 159915916
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
4-[4-(3-carbazol-9-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
CID 118476770

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine (CID 118100174) is 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine is CC1(C)c2ccccc2-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine?
The InChIKey is WMZMATGJVWCGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3S/c1-49(2)40-20-9-6-17-38(40)46-44(49)45(32-27-28-42-39(29-32)35-15-7-10-21-41(35)52(42)33-13-4-3-5-14-33)50-48(51-46)31-25-23-30(24-26-31)34-18-12-19-37-36-16-8-11-22-43(36)53-47(34)37/h3-29H,1-2H3.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine?
2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine has a molecular weight of 695.89 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine is sourced from PubChem (CID 118100174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).