3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

C80H52N4S — CID 147950508

IUPAC3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4ccc5c(c4)c4cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc4n5-c4cc5ccccc5c5ccccc45)c3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C80H52N4S/c1-4-22-58(23-5-1)81(59-24-6-2-7-25-59)62-29-19-30-63(51-62)82(64-41-45-80-73(52-64)70-35-15-17-37-79(70)85-80)61-28-18-21-53(46-61)54-39-43-75-71(47-54)72-48-55(40-44-76(72)84(75)78-50-57-20-10-11-31-65(57)66-32-12-13-33-67(66)78)56-38-42-69-68-34-14-16-36-74(68)83(77(69)49-56)60-26-8-3-9-27-60/h1-52H
InChIKeyINNCHWINJICIAU-UHFFFAOYSA-N
MW1101.39 g/mol
LogP22.83
Rot. Bonds10

About 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 147950508) has the molecular formula C80H52N4S and a molecular weight of 1101.39 g/mol. Its IUPAC name is 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID147950508
Molecular FormulaC80H52N4S
Molecular Weight1101.39 g/mol
Exact Mass1100.39
IUPAC Name3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4ccc5c(c4)c4cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc4n5-c4cc5ccccc5c5ccccc45)c3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C80H52N4S/c1-4-22-58(23-5-1)81(59-24-6-2-7-25-59)62-29-19-30-63(51-62)82(64-41-45-80-73(52-64)70-35-15-17-37-79(70)85-80)61-28-18-21-53(46-61)54-39-43-75-71(47-54)72-48-55(40-44-76(72)84(75)78-50-57-20-10-11-31-65(57)66-32-12-13-33-67(66)78)56-38-42-69-68-34-14-16-36-74(68)83(77(69)49-56)60-26-8-3-9-27-60/h1-52H
InChIKeyINNCHWINJICIAU-UHFFFAOYSA-N
XLogP22.83
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.39
LogP ≤ 522.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

N-[4-[3-(6,9-diphenylcarbazol-2-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 118505638
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine
CID 164933153
N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 88898950
3-N-(8-dibenzothiophen-3-yldibenzothiophen-3-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine;3-N-dibenzothiophen-2-yl-1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]benzene-1,3-diamine;1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-3-N-(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 157137830
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 158224330
5-[7-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588754
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 158726355
methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 159257159
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 70808761
N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131
N-[3-naphthalen-1-yl-5-(9-phenylcarbazol-2-yl)phenyl]-N-phenyldibenzothiophen-2-amine
CID 144990462

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (CID 147950508) is 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4ccc5c(c4)c4cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc4n5-c4cc5ccccc5c5ccccc45)c3)c3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is INNCHWINJICIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52N4S/c1-4-22-58(23-5-1)81(59-24-6-2-7-25-59)62-29-19-30-63(51-62)82(64-41-45-80-73(52-64)70-35-15-17-37-79(70)85-80)61-28-18-21-53(46-61)54-39-43-75-71(47-54)72-48-55(40-44-76(72)84(75)78-50-57-20-10-11-31-65(57)66-32-12-13-33-67(66)78)56-38-42-69-68-34-14-16-36-74(68)83(77(69)49-56)60-26-8-3-9-27-60/h1-52H.
What are the key properties of 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 1101.39 g/mol, XLogP of 22.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 147950508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).