1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine

C50H50N4 — CID 170443596

IUPAC1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cn2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cn5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H50N4/c1-31(2)35-9-19-41(20-10-35)53(47-27-17-39(29-51-47)33(5)6)45-25-15-37-14-24-44-46(26-16-38-13-23-43(45)49(37)50(38)44)54(42-21-11-36(12-22-42)32(3)4)48-28-18-40(30-52-48)34(7)8/h9-34H,1-8H3
InChIKeyWEKAUKBKOOBIIY-UHFFFAOYSA-N
MW706.98 g/mol
LogP14.81
Rot. Bonds10

About 1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine

1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine (PubChem CID 170443596) has the molecular formula C50H50N4 and a molecular weight of 706.98 g/mol. Its IUPAC name is 1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine
PubChem CID170443596
Molecular FormulaC50H50N4
Molecular Weight706.98 g/mol
Exact Mass706.40
IUPAC Name1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cn2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cn5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H50N4/c1-31(2)35-9-19-41(20-10-35)53(47-27-17-39(29-51-47)33(5)6)45-25-15-37-14-24-44-46(26-16-38-13-23-43(45)49(37)50(38)44)54(42-21-11-36(12-22-42)32(3)4)48-28-18-40(30-52-48)34(7)8/h9-34H,1-8H3
InChIKeyWEKAUKBKOOBIIY-UHFFFAOYSA-N
XLogP14.81
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 514.81
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,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine (CID 170443596) is 1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine is CC(C)c1ccc(N(c2ccc(C(C)C)cn2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cn5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine?
The InChIKey is WEKAUKBKOOBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N4/c1-31(2)35-9-19-41(20-10-35)53(47-27-17-39(29-51-47)33(5)6)45-25-15-37-14-24-44-46(26-16-38-13-23-43(45)49(37)50(38)44)54(42-21-11-36(12-22-42)32(3)4)48-28-18-40(30-52-48)34(7)8/h9-34H,1-8H3.
What are the key properties of 1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine?
1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine has a molecular weight of 706.98 g/mol, XLogP of 14.81, 10 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-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine is sourced from PubChem (CID 170443596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).