1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C76H52N2S2 — CID 118333257

IUPAC1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc(-c2cccc3c2sc2cc4ccccc4cc23)c(C)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc(-c5cccc6c5sc5cc7ccccc7cc56)c4C)ccc4ccc1c2c43
InChIInChI=1S/C76H52N2S2/c1-45-29-35-57(59-25-15-27-61-65-41-51-17-11-13-19-53(51)43-69(65)79-75(59)61)47(3)73(45)77(55-21-7-5-8-22-55)67-39-33-49-32-38-64-68(40-34-50-31-37-63(67)71(49)72(50)64)78(56-23-9-6-10-24-56)74-46(2)30-36-58(48(74)4)60-26-16-28-62-66-42-52-18-12-14-20-54(52)44-70(66)80-76(60)62/h5-44H,1-4H3
InChIKeyPJEJCZHCLTYTAO-UHFFFAOYSA-N
MW1057.40 g/mol
LogP23.13
Rot. Bonds8

About 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 118333257) has the molecular formula C76H52N2S2 and a molecular weight of 1057.40 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID118333257
Molecular FormulaC76H52N2S2
Molecular Weight1057.40 g/mol
Exact Mass1056.36
IUPAC Name1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc(-c2cccc3c2sc2cc4ccccc4cc23)c(C)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc(-c5cccc6c5sc5cc7ccccc7cc56)c4C)ccc4ccc1c2c43
InChIInChI=1S/C76H52N2S2/c1-45-29-35-57(59-25-15-27-61-65-41-51-17-11-13-19-53(51)43-69(65)79-75(59)61)47(3)73(45)77(55-21-7-5-8-22-55)67-39-33-49-32-38-64-68(40-34-50-31-37-63(67)71(49)72(50)64)78(56-23-9-6-10-24-56)74-46(2)30-36-58(48(74)4)60-26-16-28-62-66-42-52-18-12-14-20-54(52)44-70(66)80-76(60)62/h5-44H,1-4H3
InChIKeyPJEJCZHCLTYTAO-UHFFFAOYSA-N
XLogP23.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.40
LogP ≤ 523.13
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-bis(2,6-dimethyl-3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 118333193
6-N-(3-dibenzothiophen-4-yl-2,6-dimethylphenyl)-1-N-[(3E,5Z)-7-dibenzothiophen-4-yl-4-methylocta-3,5,7-trien-3-yl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 118335642
1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine
CID 129062585
1-N,6-N-bis(2-methyl-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062572
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
1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine
CID 129062587
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline
CID 167086723
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-4-amine
CID 170272726
3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840466

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 118333257) is 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc(-c2cccc3c2sc2cc4ccccc4cc23)c(C)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc(-c5cccc6c5sc5cc7ccccc7cc56)c4C)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is PJEJCZHCLTYTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N2S2/c1-45-29-35-57(59-25-15-27-61-65-41-51-17-11-13-19-53(51)43-69(65)79-75(59)61)47(3)73(45)77(55-21-7-5-8-22-55)67-39-33-49-32-38-64-68(40-34-50-31-37-63(67)71(49)72(50)64)78(56-23-9-6-10-24-56)74-46(2)30-36-58(48(74)4)60-26-16-28-62-66-42-52-18-12-14-20-54(52)44-70(66)80-76(60)62/h5-44H,1-4H3.
What are the key properties of 1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1057.40 g/mol, XLogP of 23.13, 8 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(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 118333257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).