N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine

C56H35N3OS — CID 118605168

IUPACN-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(N(c2ccc3sc4ccccc4c3c2)c2cc3ccccc3c3ccccc23)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C56H35N3OS/c1-2-16-41-36(15-1)31-52(43-18-4-3-17-42(41)43)57(37-29-30-56-47(35-37)46-21-7-14-28-55(46)61-56)38-32-39(58-48-22-8-5-19-44(48)45-20-6-9-23-49(45)58)34-40(33-38)59-50-24-10-12-26-53(50)60-54-27-13-11-25-51(54)59/h1-35H
InChIKeyVTVFMXWLLGWGGT-UHFFFAOYSA-N
MW797.98 g/mol
LogP16.50
Rot. Bonds5

About N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine

N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine (PubChem CID 118605168) has the molecular formula C56H35N3OS and a molecular weight of 797.98 g/mol. Its IUPAC name is N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine
PubChem CID118605168
Molecular FormulaC56H35N3OS
Molecular Weight797.98 g/mol
Exact Mass797.25
IUPAC NameN-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(N(c2ccc3sc4ccccc4c3c2)c2cc3ccccc3c3ccccc23)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C56H35N3OS/c1-2-16-41-36(15-1)31-52(43-18-4-3-17-42(41)43)57(37-29-30-56-47(35-37)46-21-7-14-28-55(46)61-56)38-32-39(58-48-22-8-5-19-44(48)45-20-6-9-23-49(45)58)34-40(33-38)59-50-24-10-12-26-53(50)60-54-27-13-11-25-51(54)59/h1-35H
InChIKeyVTVFMXWLLGWGGT-UHFFFAOYSA-N
XLogP16.50
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.98
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine?
The IUPAC name of N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine (CID 118605168) is N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine.
What is the SMILES notation for N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine?
The canonical SMILES for N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine is c1ccc2c(c1)Oc1ccccc1N2c1cc(N(c2ccc3sc4ccccc4c3c2)c2cc3ccccc3c3ccccc23)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine?
The InChIKey is VTVFMXWLLGWGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3OS/c1-2-16-41-36(15-1)31-52(43-18-4-3-17-42(41)43)57(37-29-30-56-47(35-37)46-21-7-14-28-55(46)61-56)38-32-39(58-48-22-8-5-19-44(48)45-20-6-9-23-49(45)58)34-40(33-38)59-50-24-10-12-26-53(50)60-54-27-13-11-25-51(54)59/h1-35H.
What are the key properties of N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine?
N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine has a molecular weight of 797.98 g/mol, XLogP of 16.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-phenanthren-9-yldibenzothiophen-2-amine is sourced from PubChem (CID 118605168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).