2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

C49H29N3OS — CID 146374101

IUPAC2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1Oc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C49H29N3OS/c50-30-33-18-21-35(28-47(33)53-36-22-25-49-42(29-36)39-14-6-9-17-48(39)54-49)52-44-16-8-5-13-38(44)41-27-32(20-24-46(41)52)31-19-23-45-40(26-31)37-12-4-7-15-43(37)51(45)34-10-2-1-3-11-34/h1-29H
InChIKeyHSQUTTQYMQQVDH-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.58
Rot. Bonds5

About 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (PubChem CID 146374101) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
PubChem CID146374101
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1Oc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C49H29N3OS/c50-30-33-18-21-35(28-47(33)53-36-22-25-49-42(29-36)39-14-6-9-17-48(39)54-49)52-44-16-8-5-13-38(44)41-27-32(20-24-46(41)52)31-19-23-45-40(26-31)37-12-4-7-15-43(37)51(45)34-10-2-1-3-11-34/h1-29H
InChIKeyHSQUTTQYMQQVDH-UHFFFAOYSA-N
XLogP13.58
TPSA42.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole
CID 71009774
N-dibenzothiophen-3-yl-N-[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,3-dihydrodibenzofuran-4-amine
CID 168814586
10-Methyl-2,2-diphenyl-8-thiophen-2-ylpyrano[2,3-b]carbazole
CID 102302766
3-(1-Benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile
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[2-(4-Carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate
CID 58231727
3-[9-(4-Dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]oxy-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole
CID 58511047
2-(1-Benzothiophen-2-yl)-1-ethyl-6-methoxyindole-3-carbonitrile
CID 58694155
2-Dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile
CID 58694182
[9-(8-Carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate
CID 59444970
N-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-N-(9-phenylcarbazol-3-yl)phenoxazin-3-amine
CID 68016332
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)phenyl]aniline
CID 68037336
4-(1,9b-dihydrodibenzofuran-4-yl)-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 68038835

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (CID 146374101) is 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1Oc1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
The InChIKey is HSQUTTQYMQQVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c50-30-33-18-21-35(28-47(33)53-36-22-25-49-42(29-36)39-14-6-9-17-48(39)54-49)52-44-16-8-5-13-38(44)41-27-32(20-24-46(41)52)31-19-23-45-40(26-31)37-12-4-7-15-43(37)51(45)34-10-2-1-3-11-34/h1-29H.
What are the key properties of 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?
2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile has a molecular weight of 707.86 g/mol, XLogP of 13.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146374101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).