2-chrysen-5-ylcyclohexa-1,5-dien-1-amine

C24H19N — CID 135162887

IUPAC2-chrysen-5-ylcyclohexa-1,5-dien-1-amine
SMILESNC1=C(c2cc3ccccc3c3ccc4ccccc4c23)CCC=C1
InChIInChI=1S/C24H19N/c25-23-12-6-5-11-20(23)22-15-17-8-2-3-9-18(17)21-14-13-16-7-1-4-10-19(16)24(21)22/h1-4,6-10,12-15H,5,11,25H2
InChIKeyCAYPNGUTZMMDIM-UHFFFAOYSA-N
MW321.42 g/mol
LogP6.17
Rot. Bonds1

About 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine

2-chrysen-5-ylcyclohexa-1,5-dien-1-amine (PubChem CID 135162887) has the molecular formula C24H19N and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-chrysen-5-ylcyclohexa-1,5-dien-1-amine
PubChem CID135162887
Molecular FormulaC24H19N
Molecular Weight321.42 g/mol
Exact Mass321.15
IUPAC Name2-chrysen-5-ylcyclohexa-1,5-dien-1-amine
SMILESNC1=C(c2cc3ccccc3c3ccc4ccccc4c23)CCC=C1
InChIInChI=1S/C24H19N/c25-23-12-6-5-11-20(23)22-15-17-8-2-3-9-18(17)21-14-13-16-7-1-4-10-19(16)24(21)22/h1-4,6-10,12-15H,5,11,25H2
InChIKeyCAYPNGUTZMMDIM-UHFFFAOYSA-N
XLogP6.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihydrophenanthrene;methane
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heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,13,15,17(22),20,23,25-tridecaene
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heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
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heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
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heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
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2-(4-chrysen-5-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
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heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene
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Frequently Asked Questions

What is the IUPAC name of 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine (CID 135162887) is 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine is NC1=C(c2cc3ccccc3c3ccc4ccccc4c23)CCC=C1.
What is the InChIKey of 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine?
The InChIKey is CAYPNGUTZMMDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N/c25-23-12-6-5-11-20(23)22-15-17-8-2-3-9-18(17)21-14-13-16-7-1-4-10-19(16)24(21)22/h1-4,6-10,12-15H,5,11,25H2.
What are the key properties of 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine?
2-chrysen-5-ylcyclohexa-1,5-dien-1-amine has a molecular weight of 321.42 g/mol, XLogP of 6.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-5-ylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 135162887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).