2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine

C54H34N2S2 — CID 170410342

IUPAC2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
SMILESc1ccc(N(c2ccc3c(ccc4c5cc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)ccc5ccc34)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C54H34N2S2/c1-3-11-37(12-4-1)55(41-24-29-48-46-15-7-9-17-51(46)57-53(48)33-41)39-23-28-43-36(31-39)21-27-45-44(43)26-20-35-19-22-40(32-50(35)45)56(38-13-5-2-6-14-38)42-25-30-49-47-16-8-10-18-52(47)58-54(49)34-42/h1-34H
InChIKeyAOVGBSKPXADHCN-UHFFFAOYSA-N
MW775.01 g/mol
LogP16.82
Rot. Bonds6

About 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine

2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine (PubChem CID 170410342) has the molecular formula C54H34N2S2 and a molecular weight of 775.01 g/mol. Its IUPAC name is 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine.

Molecular Properties

Compound Name2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
PubChem CID170410342
Molecular FormulaC54H34N2S2
Molecular Weight775.01 g/mol
Exact Mass774.22
IUPAC Name2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
SMILESc1ccc(N(c2ccc3c(ccc4c5cc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)ccc5ccc34)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C54H34N2S2/c1-3-11-37(12-4-1)55(41-24-29-48-46-15-7-9-17-51(46)57-53(48)33-41)39-23-28-43-36(31-39)21-27-45-44(43)26-20-35-19-22-40(32-50(35)45)56(38-13-5-2-6-14-38)42-25-30-49-47-16-8-10-18-52(47)58-54(49)34-42/h1-34H
InChIKeyAOVGBSKPXADHCN-UHFFFAOYSA-N
XLogP16.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine
CID 171416944
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
CID 168809970
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
N-phenyl-N-(4-phenylphenyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170778912
N,N-diphenyl-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721551

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine?
The IUPAC name of 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine (CID 170410342) is 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine.
What is the SMILES notation for 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine?
The canonical SMILES for 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine is c1ccc(N(c2ccc3c(ccc4c5cc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)ccc5ccc34)c2)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine?
The InChIKey is AOVGBSKPXADHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2S2/c1-3-11-37(12-4-1)55(41-24-29-48-46-15-7-9-17-51(46)57-53(48)33-41)39-23-28-43-36(31-39)21-27-45-44(43)26-20-35-19-22-40(32-50(35)45)56(38-13-5-2-6-14-38)42-25-30-49-47-16-8-10-18-52(47)58-54(49)34-42/h1-34H.
What are the key properties of 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine?
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine has a molecular weight of 775.01 g/mol, XLogP of 16.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine is sourced from PubChem (CID 170410342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).