1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C70H48N2S4 — CID 87618830

IUPAC1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2sc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c4sc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C70H48N2S4/c1-39(2)53-37-59(71(41-27-33-65-55(35-41)45-17-7-9-23-61(45)73-65)57-21-13-19-49-43-15-5-11-25-63(43)75-69(49)57)51-32-30-48-54(40(3)4)38-60(52-31-29-47(53)67(51)68(48)52)72(42-28-34-66-56(36-42)46-18-8-10-24-62(46)74-66)58-22-14-20-50-44-16-6-12-26-64(44)76-70(50)58/h5-40H,1-4H3
InChIKeyOLCXTQDMOHTVNS-UHFFFAOYSA-N
MW1045.44 g/mol
LogP23.24
Rot. Bonds8

About 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 87618830) has the molecular formula C70H48N2S4 and a molecular weight of 1045.44 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID87618830
Molecular FormulaC70H48N2S4
Molecular Weight1045.44 g/mol
Exact Mass1044.27
IUPAC Name1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2sc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c4sc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C70H48N2S4/c1-39(2)53-37-59(71(41-27-33-65-55(35-41)45-17-7-9-23-61(45)73-65)57-21-13-19-49-43-15-5-11-25-63(43)75-69(49)57)51-32-30-48-54(40(3)4)38-60(52-31-29-47(53)67(51)68(48)52)72(42-28-34-66-56(36-42)46-18-8-10-24-62(46)74-66)58-22-14-20-50-44-16-6-12-26-64(44)76-70(50)58/h5-40H,1-4H3
InChIKeyOLCXTQDMOHTVNS-UHFFFAOYSA-N
XLogP23.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.44
LogP ≤ 523.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 171595842
N-dibenzothiophen-2-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine
CID 160550206
2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
CID 160594736
N,N-di(phenanthren-9-yl)dibenzothiophen-1-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-4-amine
CID 158475347
2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
CID 130195313
9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
CID 167067558
N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159690784
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine
CID 164962758
3-N-[4-(N-[8-[3-(N-[3-(N-[4-(N-dibenzothiophen-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]dibenzothiophen-2-yl]anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 163460336
N,4-di(dibenzothiophen-2-yl)-6-dibenzothiophen-3-yl-N-dibenzothiophen-4-yl-1,3,5-triazin-2-amine
CID 171727040
N-dibenzothiophen-4-yl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]dibenzothiophen-4-amine
CID 165092142
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 143848120

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 87618830) is 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2sc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c4sc4ccccc45)c4ccc1c2c34.
What is the InChIKey of 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is OLCXTQDMOHTVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N2S4/c1-39(2)53-37-59(71(41-27-33-65-55(35-41)45-17-7-9-23-61(45)73-65)57-21-13-19-49-43-15-5-11-25-63(43)75-69(49)57)51-32-30-48-54(40(3)4)38-60(52-31-29-47(53)67(51)68(48)52)72(42-28-34-66-56(36-42)46-18-8-10-24-62(46)74-66)58-22-14-20-50-44-16-6-12-26-64(44)76-70(50)58/h5-40H,1-4H3.
What are the key properties of 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1045.44 g/mol, XLogP of 23.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 87618830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).