1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine

C58H38N2S2 — CID 118581665

IUPAC1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine
SMILESCc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2c3ccccc3c3c(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc(C)c4ccc1c2c43
InChIInChI=1S/C58H38N2S2/c1-35-31-49(59(37-15-5-3-6-16-37)39-25-27-45-43-19-11-13-23-51(43)61-53(45)33-39)55-47-21-9-10-22-48(47)56-50(32-36(2)42-30-29-41(35)57(55)58(42)56)60(38-17-7-4-8-18-38)40-26-28-46-44-20-12-14-24-52(44)62-54(46)34-40/h3-34H,1-2H3
InChIKeyDKFBTIVHQHBJAX-UHFFFAOYSA-N
MW827.09 g/mol
LogP18.03
Rot. Bonds6

About 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine

1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine (PubChem CID 118581665) has the molecular formula C58H38N2S2 and a molecular weight of 827.09 g/mol. Its IUPAC name is 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine.

Molecular Properties

Compound Name1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine
PubChem CID118581665
Molecular FormulaC58H38N2S2
Molecular Weight827.09 g/mol
Exact Mass826.25
IUPAC Name1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine
SMILESCc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2c3ccccc3c3c(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc(C)c4ccc1c2c43
InChIInChI=1S/C58H38N2S2/c1-35-31-49(59(37-15-5-3-6-16-37)39-25-27-45-43-19-11-13-23-51(43)61-53(45)33-39)55-47-21-9-10-22-48(47)56-50(32-36(2)42-30-29-41(35)57(55)58(42)56)60(38-17-7-4-8-18-38)40-26-28-46-44-20-12-14-24-52(44)62-54(46)34-40/h3-34H,1-2H3
InChIKeyDKFBTIVHQHBJAX-UHFFFAOYSA-N
XLogP18.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 145060217
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]dibenzothiophen-3-amine
CID 168810593
4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol
CID 134476318
1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine
CID 118581624
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
CID 162493621
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
6-N-dibenzothiophen-3-yl-4-N,4-N-diphenyl-6-N-(4-phenylphenyl)dibenzothiophene-4,6-diamine
CID 146576004

Frequently Asked Questions

What is the IUPAC name of 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine?
The IUPAC name of 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine (CID 118581665) is 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine.
What is the SMILES notation for 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine?
The canonical SMILES for 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine is Cc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2c3ccccc3c3c(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc(C)c4ccc1c2c43.
What is the InChIKey of 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine?
The InChIKey is DKFBTIVHQHBJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S2/c1-35-31-49(59(37-15-5-3-6-16-37)39-25-27-45-43-19-11-13-23-51(43)61-53(45)33-39)55-47-21-9-10-22-48(47)56-50(32-36(2)42-30-29-41(35)57(55)58(42)56)60(38-17-7-4-8-18-38)40-26-28-46-44-20-12-14-24-52(44)62-54(46)34-40/h3-34H,1-2H3.
What are the key properties of 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine?
1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine has a molecular weight of 827.09 g/mol, XLogP of 18.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine is sourced from PubChem (CID 118581665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).