3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole

C53H35N3S — CID 129260453

IUPAC3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole
SMILESC1=C2c3ccccc3SC2CC=C1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4ccccc4)cc(-c4cccnc4)c3)ccc21
InChIInChI=1S/C53H35N3S/c1-2-11-34(12-3-1)38-27-39(37-13-10-26-54-33-37)29-41(28-38)56-49-18-8-5-15-43(49)46-31-36(21-24-51(46)56)35-20-23-50-45(30-35)42-14-4-7-17-48(42)55(50)40-22-25-53-47(32-40)44-16-6-9-19-52(44)57-53/h1-24,26-33,53H,25H2
InChIKeyQZXDRBUDSOFNOZ-UHFFFAOYSA-N
MW745.95 g/mol
LogP14.09
Rot. Bonds5

About 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole

3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole (PubChem CID 129260453) has the molecular formula C53H35N3S and a molecular weight of 745.95 g/mol. Its IUPAC name is 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole.

Molecular Properties

Compound Name3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole
PubChem CID129260453
Molecular FormulaC53H35N3S
Molecular Weight745.95 g/mol
Exact Mass745.26
IUPAC Name3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole
SMILESC1=C2c3ccccc3SC2CC=C1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4ccccc4)cc(-c4cccnc4)c3)ccc21
InChIInChI=1S/C53H35N3S/c1-2-11-34(12-3-1)38-27-39(37-13-10-26-54-33-37)29-41(28-38)56-49-18-8-5-15-43(49)46-31-36(21-24-51(46)56)35-20-23-50-45(30-35)42-14-4-7-17-48(42)55(50)40-22-25-53-47(32-40)44-16-6-9-19-52(44)57-53/h1-24,26-33,53H,25H2
InChIKeyQZXDRBUDSOFNOZ-UHFFFAOYSA-N
XLogP14.09
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-diphenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-3-ylphenyl)carbazole
CID 160711176
9-[3-[5-(3-carbazol-9-ylphenyl)-3-pyridinyl]phenyl]carbazole;3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 159084333
3-carbazol-9-yl-9-(3-pyridin-3-ylphenyl)carbazole
CID 126749641
3-[9-[3-(3-phenylphenyl)phenyl]carbazol-3-yl]-9-[3-phenyl-5-(3-phenylphenyl)phenyl]carbazole
CID 157108405
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 161445204
3-[3-[2-[2-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 126764075
9-phenyl-3-[7-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 164843360
6-[9-(3,5-diphenylphenyl)carbazol-3-yl]-1,9-diphenylcarbazole
CID 170072372
2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline;3-[4-[3,5-bis(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 159291079
9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-[9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 167244726
9-[3-(3,5-diphenylphenyl)phenyl]-3-[9-[3-[3-[3-[9-[3-(3,5-diphenylphenyl)phenyl]-6-phenylcarbazol-3-yl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265445
5-[3-(4-phenylphenyl)phenyl]-11-pyridin-3-ylindolo[3,2-b]carbazole
CID 140944253

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole?
The IUPAC name of 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole (CID 129260453) is 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole.
What is the SMILES notation for 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole?
The canonical SMILES for 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole is C1=C2c3ccccc3SC2CC=C1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4ccccc4)cc(-c4cccnc4)c3)ccc21.
What is the InChIKey of 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole?
The InChIKey is QZXDRBUDSOFNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3S/c1-2-11-34(12-3-1)38-27-39(37-13-10-26-54-33-37)29-41(28-38)56-49-18-8-5-15-43(49)46-31-36(21-24-51(46)56)35-20-23-50-45(30-35)42-14-4-7-17-48(42)55(50)40-22-25-53-47(32-40)44-16-6-9-19-52(44)57-53/h1-24,26-33,53H,25H2.
What are the key properties of 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole?
3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole has a molecular weight of 745.95 g/mol, XLogP of 14.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,4a-dihydrodibenzothiophen-2-yl)carbazol-3-yl]-9-(3-phenyl-5-pyridin-3-ylphenyl)carbazole is sourced from PubChem (CID 129260453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).