3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole

C44H25NS — CID 87156361

IUPAC3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole
SMILESc1ccc2c(c1)sc1c(-c3ccc4c(c3)c3ccccc3n4-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cccc12
InChIInChI=1S/C44H25NS/c1-3-19-39-31(12-1)37-24-27(30-14-8-18-36-32-13-2-4-20-41(32)46-44(30)36)21-22-40(37)45(39)29-23-28-11-7-16-34-33-15-5-9-26-10-6-17-35(42(26)33)38(25-29)43(28)34/h1-25H
InChIKeyTWHKRCCXNKMLAZ-UHFFFAOYSA-N
MW599.76 g/mol
LogP12.87
Rot. Bonds2

About 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole

3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole (PubChem CID 87156361) has the molecular formula C44H25NS and a molecular weight of 599.76 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole
PubChem CID87156361
Molecular FormulaC44H25NS
Molecular Weight599.76 g/mol
Exact Mass599.17
IUPAC Name3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole
SMILESc1ccc2c(c1)sc1c(-c3ccc4c(c3)c3ccccc3n4-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cccc12
InChIInChI=1S/C44H25NS/c1-3-19-39-31(12-1)37-24-27(30-14-8-18-36-32-13-2-4-20-41(32)46-44(30)36)21-22-40(37)45(39)29-23-28-11-7-16-34-33-15-5-9-26-10-6-17-35(42(26)33)38(25-29)43(28)34/h1-25H
InChIKeyTWHKRCCXNKMLAZ-UHFFFAOYSA-N
XLogP12.87
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-anthracen-2-yl-3-dibenzothiophen-4-ylcarbazole
CID 87156475
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
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
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
9-(4-anthracen-9-ylphenyl)-3-dibenzothiophen-4-ylcarbazole
CID 87156422
3-dibenzothiophen-4-yl-9-(3-pyren-1-ylphenyl)carbazole
CID 87156414
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
9-anthracen-1-yl-3-dibenzothiophen-4-ylcarbazole
CID 90180755
3-dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]-4-fluorophenyl]carbazole
CID 71004833

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole (CID 87156361) is 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole is c1ccc2c(c1)sc1c(-c3ccc4c(c3)c3ccccc3n4-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cccc12.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole?
The InChIKey is TWHKRCCXNKMLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NS/c1-3-19-39-31(12-1)37-24-27(30-14-8-18-36-32-13-2-4-20-41(32)46-44(30)36)21-22-40(37)45(39)29-23-28-11-7-16-34-33-15-5-9-26-10-6-17-35(42(26)33)38(25-29)43(28)34/h1-25H.
What are the key properties of 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole?
3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole has a molecular weight of 599.76 g/mol, XLogP of 12.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-9-perylen-2-ylcarbazole is sourced from PubChem (CID 87156361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).