1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine

C116H72N4S4 — CID 165046461

IUPAC1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6ccc7sc8ccccc8c7c6)ccc6ccc3c4c65)cc2)cc1.c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C64H40N2S2.C52H32N2S2/c1-3-11-41(12-4-1)43-19-27-47(28-20-43)65(49-31-37-61-55(39-49)51-15-7-9-17-59(51)67-61)57-35-25-45-24-34-54-58(36-26-46-23-33-53(57)63(45)64(46)54)66(48-29-21-44(22-30-48)42-13-5-2-6-14-42)50-32-38-62-56(40-50)52-16-8-10-18-60(52)68-62;1-3-11-35(12-4-1)53(37-23-29-49-43(31-37)39-15-7-9-17-47(39)55-49)45-27-21-33-20-26-42-46(28-22-34-19-25-41(45)51(33)52(34)42)54(36-13-5-2-6-14-36)38-24-30-50-44(32-38)40-16-8-10-18-48(40)56-50/h1-40H;1-32H
InChIKeyOZDRAIIOBOLIHP-UHFFFAOYSA-N
MW1650.15 g/mol
LogP35.85
Rot. Bonds14

About 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 165046461) has the molecular formula C116H72N4S4 and a molecular weight of 1650.15 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID165046461
Molecular FormulaC116H72N4S4
Molecular Weight1650.15 g/mol
Exact Mass1648.46
IUPAC Name1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6ccc7sc8ccccc8c7c6)ccc6ccc3c4c65)cc2)cc1.c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C64H40N2S2.C52H32N2S2/c1-3-11-41(12-4-1)43-19-27-47(28-20-43)65(49-31-37-61-55(39-49)51-15-7-9-17-59(51)67-61)57-35-25-45-24-34-54-58(36-26-46-23-33-53(57)63(45)64(46)54)66(48-29-21-44(22-30-48)42-13-5-2-6-14-42)50-32-38-62-56(40-50)52-16-8-10-18-60(52)68-62;1-3-11-35(12-4-1)53(37-23-29-49-43(31-37)39-15-7-9-17-47(39)55-49)45-27-21-33-20-26-42-46(28-22-34-19-25-41(45)51(33)52(34)42)54(36-13-5-2-6-14-36)38-24-30-50-44(32-38)40-16-8-10-18-48(40)56-50/h1-40H;1-32H
InChIKeyOZDRAIIOBOLIHP-UHFFFAOYSA-N
XLogP35.85
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001650.15
LogP ≤ 535.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

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Related Compounds

N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine
CID 118012272
1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 167067409
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 58462027
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 165046461) is 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is c1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6ccc7sc8ccccc8c7c6)ccc6ccc3c4c65)cc2)cc1.c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is OZDRAIIOBOLIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2S2.C52H32N2S2/c1-3-11-41(12-4-1)43-19-27-47(28-20-43)65(49-31-37-61-55(39-49)51-15-7-9-17-59(51)67-61)57-35-25-45-24-34-54-58(36-26-46-23-33-53(57)63(45)64(46)54)66(48-29-21-44(22-30-48)42-13-5-2-6-14-42)50-32-38-62-56(40-50)52-16-8-10-18-60(52)68-62;1-3-11-35(12-4-1)53(37-23-29-49-43(31-37)39-15-7-9-17-47(39)55-49)45-27-21-33-20-26-42-46(28-22-34-19-25-41(45)51(33)52(34)42)54(36-13-5-2-6-14-36)38-24-30-50-44(32-38)40-16-8-10-18-48(40)56-50/h1-40H;1-32H.
What are the key properties of 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1650.15 g/mol, XLogP of 35.85, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 165046461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).