1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine

C52H50N4 — CID 58383842

IUPAC1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine
SMILESCc1c(C)c2ccc(N(c3ccc(C4CCCCC4)cc3)c3cccnc3)c3ccc4c(N(c5ccc(C6CCCCC6)cc5)c5cccnc5)ccc1c4c32
InChIInChI=1S/C52H50N4/c1-35-36(2)46-28-30-50(56(44-16-10-32-54-34-44)42-23-19-40(20-24-42)38-13-7-4-8-14-38)48-26-25-47-49(29-27-45(35)51(47)52(46)48)55(43-15-9-31-53-33-43)41-21-17-39(18-22-41)37-11-5-3-6-12-37/h9-10,15-34,37-38H,3-8,11-14H2,1-2H3
InChIKeyFCWJHHFVLIROLM-UHFFFAOYSA-N
MW731.00 g/mol
LogP15.03
Rot. Bonds8

About 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine

1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine (PubChem CID 58383842) has the molecular formula C52H50N4 and a molecular weight of 731.00 g/mol. Its IUPAC name is 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine.

Molecular Properties

Compound Name1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine
PubChem CID58383842
Molecular FormulaC52H50N4
Molecular Weight731.00 g/mol
Exact Mass730.40
IUPAC Name1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine
SMILESCc1c(C)c2ccc(N(c3ccc(C4CCCCC4)cc3)c3cccnc3)c3ccc4c(N(c5ccc(C6CCCCC6)cc5)c5cccnc5)ccc1c4c32
InChIInChI=1S/C52H50N4/c1-35-36(2)46-28-30-50(56(44-16-10-32-54-34-44)42-23-19-40(20-24-42)38-13-7-4-8-14-38)48-26-25-47-49(29-27-45(35)51(47)52(46)48)55(43-15-9-31-53-33-43)41-21-17-39(18-22-41)37-11-5-3-6-12-37/h9-10,15-34,37-38H,3-8,11-14H2,1-2H3
InChIKeyFCWJHHFVLIROLM-UHFFFAOYSA-N
XLogP15.03
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.00
LogP ≤ 515.03
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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Frequently Asked Questions

What is the IUPAC name of 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine?
The IUPAC name of 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine (CID 58383842) is 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine.
What is the SMILES notation for 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine?
The canonical SMILES for 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine is Cc1c(C)c2ccc(N(c3ccc(C4CCCCC4)cc3)c3cccnc3)c3ccc4c(N(c5ccc(C6CCCCC6)cc5)c5cccnc5)ccc1c4c32.
What is the InChIKey of 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine?
The InChIKey is FCWJHHFVLIROLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N4/c1-35-36(2)46-28-30-50(56(44-16-10-32-54-34-44)42-23-19-40(20-24-42)38-13-7-4-8-14-38)48-26-25-47-49(29-27-45(35)51(47)52(46)48)55(43-15-9-31-53-33-43)41-21-17-39(18-22-41)37-11-5-3-6-12-37/h9-10,15-34,37-38H,3-8,11-14H2,1-2H3.
What are the key properties of 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine?
1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine has a molecular weight of 731.00 g/mol, XLogP of 15.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine is sourced from PubChem (CID 58383842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).