1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

C60H65N3S2 — CID 145044791

IUPAC1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2cc(-c3ccccc3)c(S(C)(C)C)cc2C)c2cc(C(C)C)c3ccc4c(Nc5cc(-c6cccnc6)c(S(C)(C)C)cc5C)cc(C(C)C)c5ccc2c3c45)c1
InChIInChI=1S/C60H65N3S2/c1-37(2)49-32-54(62-53-33-51(43-22-18-28-61-36-43)57(30-40(53)6)64(8,9)10)47-26-24-46-50(38(3)4)34-56(48-27-25-45(49)59(47)60(46)48)63(44-23-17-19-39(5)29-44)55-35-52(42-20-15-14-16-21-42)58(31-41(55)7)65(11,12)13/h14-38,62H,1-13H3
InChIKeyBTPHLEQSBOQMNM-UHFFFAOYSA-N
MW892.33 g/mol
LogP17.80
Rot. Bonds11

About 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 145044791) has the molecular formula C60H65N3S2 and a molecular weight of 892.33 g/mol. Its IUPAC name is 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID145044791
Molecular FormulaC60H65N3S2
Molecular Weight892.33 g/mol
Exact Mass891.46
IUPAC Name1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2cc(-c3ccccc3)c(S(C)(C)C)cc2C)c2cc(C(C)C)c3ccc4c(Nc5cc(-c6cccnc6)c(S(C)(C)C)cc5C)cc(C(C)C)c5ccc2c3c45)c1
InChIInChI=1S/C60H65N3S2/c1-37(2)49-32-54(62-53-33-51(43-22-18-28-61-36-43)57(30-40(53)6)64(8,9)10)47-26-24-46-50(38(3)4)34-56(48-27-25-45(49)59(47)60(46)48)63(44-23-17-19-39(5)29-44)55-35-52(42-20-15-14-16-21-42)58(31-41(55)7)65(11,12)13/h14-38,62H,1-13H3
InChIKeyBTPHLEQSBOQMNM-UHFFFAOYSA-N
XLogP17.80
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.33
LogP ≤ 517.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145044695
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
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930038
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062772
7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine
CID 129062905
1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
CID 129063005
1-N,6-N-bis(3-methylphenyl)-3,8-diphenyl-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383811
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062703
1-N,6-N-bis(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062715
1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062739
6-N-(3-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)-1-N-[(3E,5Z)-octa-3,5,7-trien-4-yl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145044757

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 145044791) is 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cccc(N(c2cc(-c3ccccc3)c(S(C)(C)C)cc2C)c2cc(C(C)C)c3ccc4c(Nc5cc(-c6cccnc6)c(S(C)(C)C)cc5C)cc(C(C)C)c5ccc2c3c45)c1.
What is the InChIKey of 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is BTPHLEQSBOQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65N3S2/c1-37(2)49-32-54(62-53-33-51(43-22-18-28-61-36-43)57(30-40(53)6)64(8,9)10)47-26-24-46-50(38(3)4)34-56(48-27-25-45(49)59(47)60(46)48)63(44-23-17-19-39(5)29-44)55-35-52(42-20-15-14-16-21-42)58(31-41(55)7)65(11,12)13/h14-38,62H,1-13H3.
What are the key properties of 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 892.33 g/mol, XLogP of 17.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylphenyl)-1-N-[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-6-N-[2-methyl-5-pyridin-3-yl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 145044791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).