3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole

C46H31N3S — CID 90051095

IUPAC3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole
SMILESC1=C(c2ccc(-c3ccccc3)cc2)NC(n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)N=C1c1ccccc1
InChIInChI=1S/C46H31N3S/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)41-29-40(32-14-5-2-6-15-32)47-46(48-41)49-42-20-9-7-16-36(42)39-28-34(26-27-43(39)49)35-18-11-19-38-37-17-8-10-21-44(37)50-45(35)38/h1-29,46,48H
InChIKeyDLBMEPJNAJSKRU-UHFFFAOYSA-N
MW657.84 g/mol
LogP12.09
Rot. Bonds5

About 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole

3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole (PubChem CID 90051095) has the molecular formula C46H31N3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole
PubChem CID90051095
Molecular FormulaC46H31N3S
Molecular Weight657.84 g/mol
Exact Mass657.22
IUPAC Name3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole
SMILESC1=C(c2ccc(-c3ccccc3)cc2)NC(n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)N=C1c1ccccc1
InChIInChI=1S/C46H31N3S/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)41-29-40(32-14-5-2-6-15-32)47-46(48-41)49-42-20-9-7-16-36(42)39-28-34(26-27-43(39)49)35-18-11-19-38-37-17-8-10-21-44(37)50-45(35)38/h1-29,46,48H
InChIKeyDLBMEPJNAJSKRU-UHFFFAOYSA-N
XLogP12.09
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 512.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole
CID 145327092
6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole
CID 144834657
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
24-(3-dibenzothiophen-4-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574824
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
3-dibenzothiophen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159995207
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
3-dibenzothiophen-4-yl-9-[3-[6-(4-phenylphenyl)-2-pyridinyl]phenyl]carbazole
CID 153214639

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole (CID 90051095) is 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole is C1=C(c2ccc(-c3ccccc3)cc2)NC(n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)N=C1c1ccccc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole?
The InChIKey is DLBMEPJNAJSKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)41-29-40(32-14-5-2-6-15-32)47-46(48-41)49-42-20-9-7-16-36(42)39-28-34(26-27-43(39)49)35-18-11-19-38-37-17-8-10-21-44(37)50-45(35)38/h1-29,46,48H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole?
3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole has a molecular weight of 657.84 g/mol, XLogP of 12.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole is sourced from PubChem (CID 90051095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).