4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine

C43H30N2S — CID 118100295

IUPAC4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c21
InChIInChI=1S/C43H30N2S/c1-43(2)36-23-8-6-20-35(36)40-38(43)39(44-42(45-40)27-13-4-3-5-14-27)31-18-11-16-29(26-31)28-15-10-17-30(25-28)32-21-12-22-34-33-19-7-9-24-37(33)46-41(32)34/h3-26H,1-2H3
InChIKeyVFAPPNVRDKFUKK-UHFFFAOYSA-N
MW606.79 g/mol
LogP11.82
Rot. Bonds4

About 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine

4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine (PubChem CID 118100295) has the molecular formula C43H30N2S and a molecular weight of 606.79 g/mol. Its IUPAC name is 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
PubChem CID118100295
Molecular FormulaC43H30N2S
Molecular Weight606.79 g/mol
Exact Mass606.21
IUPAC Name4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c21
InChIInChI=1S/C43H30N2S/c1-43(2)36-23-8-6-20-35(36)40-38(43)39(44-42(45-40)27-13-4-3-5-14-27)31-18-11-16-29(26-31)28-15-10-17-30(25-28)32-21-12-22-34-33-19-7-9-24-37(33)46-41(32)34/h3-26H,1-2H3
InChIKeyVFAPPNVRDKFUKK-UHFFFAOYSA-N
XLogP11.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100174
4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine
CID 118100245
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-5,5-dimethyl-2-(4-pyridin-3-ylphenyl)indeno[1,2-d]pyrimidine
CID 118100320
4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
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
4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585418
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-dibenzothiophen-4-yl-4-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 165160151
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine?
The IUPAC name of 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine (CID 118100295) is 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine.
What is the SMILES notation for 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine?
The canonical SMILES for 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine is CC1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c21.
What is the InChIKey of 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine?
The InChIKey is VFAPPNVRDKFUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2S/c1-43(2)36-23-8-6-20-35(36)40-38(43)39(44-42(45-40)27-13-4-3-5-14-27)31-18-11-16-29(26-31)28-15-10-17-30(25-28)32-21-12-22-34-33-19-7-9-24-37(33)46-41(32)34/h3-26H,1-2H3.
What are the key properties of 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine?
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine has a molecular weight of 606.79 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine is sourced from PubChem (CID 118100295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).