3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole

C40H26N3S- — CID 145327092

IUPAC3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole
SMILESC1=CC(c2ccccc2)=NC(n2c3ccc(-c4ccccc4)cc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)[N-]1
InChIInChI=1S/C40H26N3S/c1-3-10-26(11-4-1)28-18-20-36-33(24-28)34-25-29(30-15-9-16-32-31-14-7-8-17-38(31)44-39(30)32)19-21-37(34)43(36)40-41-23-22-35(42-40)27-12-5-2-6-13-27/h1-25,40H/q-1
InChIKeyQMBQHLXAJZINSP-UHFFFAOYSA-N
MW580.74 g/mol
LogP11.34
Rot. Bonds4

About 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole

3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole (PubChem CID 145327092) has the molecular formula C40H26N3S- and a molecular weight of 580.74 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole
PubChem CID145327092
Molecular FormulaC40H26N3S-
Molecular Weight580.74 g/mol
Exact Mass580.19
IUPAC Name3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole
SMILESC1=CC(c2ccccc2)=NC(n2c3ccc(-c4ccccc4)cc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)[N-]1
InChIInChI=1S/C40H26N3S/c1-3-10-26(11-4-1)28-18-20-36-33(24-28)34-25-29(30-15-9-16-32-31-14-7-8-17-38(31)44-39(30)32)19-21-37(34)43(36)40-41-23-22-35(42-40)27-12-5-2-6-13-27/h1-25,40H/q-1
InChIKeyQMBQHLXAJZINSP-UHFFFAOYSA-N
XLogP11.34
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole
CID 90051095
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
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
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
3-dibenzothiophen-1-yl-9-dibenzothiophen-4-yl-6-phenylcarbazole
CID 163571308
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
CID 159617411
CID 159617411

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole (CID 145327092) is 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole is C1=CC(c2ccccc2)=NC(n2c3ccc(-c4ccccc4)cc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)[N-]1.
What is the InChIKey of 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole?
The InChIKey is QMBQHLXAJZINSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N3S/c1-3-10-26(11-4-1)28-18-20-36-33(24-28)34-25-29(30-15-9-16-32-31-14-7-8-17-38(31)44-39(30)32)19-21-37(34)43(36)40-41-23-22-35(42-40)27-12-5-2-6-13-27/h1-25,40H/q-1.
What are the key properties of 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole?
3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole has a molecular weight of 580.74 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-6-phenyl-9-(4-phenyl-2H-pyrimidin-1-id-2-yl)carbazole is sourced from PubChem (CID 145327092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).