5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine

C82H50N4S2 — CID 163740260

IUPAC5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(ccc5ccc6cc(-c7ccc(N(c8ccccc8)c8ccc(-c9ccc%10c(ccc%11c%12ccccc%12ccc%10%11)c9)cc8)c8sc9ncccc9c78)ccc6c54)c3)cc2)c2ccc3c(c2)sc2ncccc23)cc1
InChIInChI=1S/C82H50N4S2/c1-3-12-61(13-4-1)85(65-36-42-73-74-17-9-45-83-81(74)87-77(73)50-65)63-32-23-51(24-33-63)56-29-38-68-58(48-56)21-19-54-20-22-59-49-60(30-39-69(59)78(54)68)70-43-44-76(80-79(70)75-18-10-46-84-82(75)88-80)86(62-14-5-2-6-15-62)64-34-25-52(26-35-64)55-28-37-67-57(47-55)31-41-71-66-16-8-7-11-53(66)27-40-72(67)71/h1-50H
InChIKeyLHCYZRALCOBTRS-UHFFFAOYSA-N
MW1155.46 g/mol
LogP24.07
Rot. Bonds9

About 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine

5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine (PubChem CID 163740260) has the molecular formula C82H50N4S2 and a molecular weight of 1155.46 g/mol. Its IUPAC name is 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine.

Molecular Properties

Compound Name5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
PubChem CID163740260
Molecular FormulaC82H50N4S2
Molecular Weight1155.46 g/mol
Exact Mass1154.35
IUPAC Name5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(ccc5ccc6cc(-c7ccc(N(c8ccccc8)c8ccc(-c9ccc%10c(ccc%11c%12ccccc%12ccc%10%11)c9)cc8)c8sc9ncccc9c78)ccc6c54)c3)cc2)c2ccc3c(c2)sc2ncccc23)cc1
InChIInChI=1S/C82H50N4S2/c1-3-12-61(13-4-1)85(65-36-42-73-74-17-9-45-83-81(74)87-77(73)50-65)63-32-23-51(24-33-63)56-29-38-68-58(48-56)21-19-54-20-22-59-49-60(30-39-69(59)78(54)68)70-43-44-76(80-79(70)75-18-10-46-84-82(75)88-80)86(62-14-5-2-6-15-62)64-34-25-52(26-35-64)55-28-37-67-57(47-55)31-41-71-66-16-8-7-11-53(66)27-40-72(67)71/h1-50H
InChIKeyLHCYZRALCOBTRS-UHFFFAOYSA-N
XLogP24.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.46
LogP ≤ 524.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine with MolForge

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Related Compounds

N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168738041
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 163889464
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine
CID 168737775
N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 168737797
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-1-phenyldibenzothiophen-4-amine
CID 171434505
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 166860713
N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
CID 121295292
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168737988
N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
CID 167396822

Frequently Asked Questions

What is the IUPAC name of 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine?
The IUPAC name of 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine (CID 163740260) is 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine.
What is the SMILES notation for 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine?
The canonical SMILES for 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine is c1ccc(N(c2ccc(-c3ccc4c(ccc5ccc6cc(-c7ccc(N(c8ccccc8)c8ccc(-c9ccc%10c(ccc%11c%12ccccc%12ccc%10%11)c9)cc8)c8sc9ncccc9c78)ccc6c54)c3)cc2)c2ccc3c(c2)sc2ncccc23)cc1.
What is the InChIKey of 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine?
The InChIKey is LHCYZRALCOBTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50N4S2/c1-3-12-61(13-4-1)85(65-36-42-73-74-17-9-45-83-81(74)87-77(73)50-65)63-32-23-51(24-33-63)56-29-38-68-58(48-56)21-19-54-20-22-59-49-60(30-39-69(59)78(54)68)70-43-44-76(80-79(70)75-18-10-46-84-82(75)88-80)86(62-14-5-2-6-15-62)64-34-25-52(26-35-64)55-28-37-67-57(47-55)31-41-71-66-16-8-7-11-53(66)27-40-72(67)71/h1-50H.
What are the key properties of 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine?
5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine has a molecular weight of 1155.46 g/mol, XLogP of 24.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine is sourced from PubChem (CID 163740260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).