1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine

C80H72N2S2 — CID 118333258

IUPAC1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine
SMILESCCCCc1cccc(CCCC)c1N(c1ccc(-c2cccc3c2sc2ccccc23)cc1)c1ccc2ccc3c(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4c(CCCC)cccc4CCCC)ccc4ccc1c2c43
InChIInChI=1S/C80H72N2S2/c1-5-9-21-57-25-17-26-58(22-10-6-2)77(57)81(61-45-37-53(38-46-61)63-31-19-33-67-65-29-13-15-35-73(65)83-79(63)67)71-51-43-55-42-50-70-72(52-44-56-41-49-69(71)75(55)76(56)70)82(78-59(23-11-7-3)27-18-28-60(78)24-12-8-4)62-47-39-54(40-48-62)64-32-20-34-68-66-30-14-16-36-74(66)84-80(64)68/h13-20,25-52H,5-12,21-24H2,1-4H3
InChIKeyDFWRBSIBCLOPDJ-UHFFFAOYSA-N
MW1125.60 g/mol
LogP24.96
Rot. Bonds20

About 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine (PubChem CID 118333258) has the molecular formula C80H72N2S2 and a molecular weight of 1125.60 g/mol. Its IUPAC name is 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine
PubChem CID118333258
Molecular FormulaC80H72N2S2
Molecular Weight1125.60 g/mol
Exact Mass1124.51
IUPAC Name1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine
SMILESCCCCc1cccc(CCCC)c1N(c1ccc(-c2cccc3c2sc2ccccc23)cc1)c1ccc2ccc3c(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4c(CCCC)cccc4CCCC)ccc4ccc1c2c43
InChIInChI=1S/C80H72N2S2/c1-5-9-21-57-25-17-26-58(22-10-6-2)77(57)81(61-45-37-53(38-46-61)63-31-19-33-67-65-29-13-15-35-73(65)83-79(63)67)71-51-43-55-42-50-70-72(52-44-56-41-49-69(71)75(55)76(56)70)82(78-59(23-11-7-3)27-18-28-60(78)24-12-8-4)62-47-39-54(40-48-62)64-32-20-34-68-66-30-14-16-36-74(66)84-80(64)68/h13-20,25-52H,5-12,21-24H2,1-4H3
InChIKeyDFWRBSIBCLOPDJ-UHFFFAOYSA-N
XLogP24.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.60
LogP ≤ 524.96
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

1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-methylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-phenylpyren-1-amine
CID 159949961
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 58462027
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-[4-[4-(4-dibenzothiophen-4-yl-N-(2,6-dimethylphenyl)anilino)-3-methylphenyl]-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-2,6-dimethylaniline;ethane;ethene
CID 144761421
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501487
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-(4-dibenzothiophen-4-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022100

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine (CID 118333258) is 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine is CCCCc1cccc(CCCC)c1N(c1ccc(-c2cccc3c2sc2ccccc23)cc1)c1ccc2ccc3c(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4c(CCCC)cccc4CCCC)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine?
The InChIKey is DFWRBSIBCLOPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72N2S2/c1-5-9-21-57-25-17-26-58(22-10-6-2)77(57)81(61-45-37-53(38-46-61)63-31-19-33-67-65-29-13-15-35-73(65)83-79(63)67)71-51-43-55-42-50-70-72(52-44-56-41-49-69(71)75(55)76(56)70)82(78-59(23-11-7-3)27-18-28-60(78)24-12-8-4)62-47-39-54(40-48-62)64-32-20-34-68-66-30-14-16-36-74(66)84-80(64)68/h13-20,25-52H,5-12,21-24H2,1-4H3.
What are the key properties of 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine has a molecular weight of 1125.60 g/mol, XLogP of 24.96, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,6-N-bis(2,6-dibutylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 118333258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).