hexahelicene-3,14-diamine

C26H18N2 — CID 102491196

IUPAChexahelicene-3,14-diamine
SMILESNc1ccc2c(ccc3ccc4ccc5ccc6cc(N)ccc6c5c4c32)c1
InChIInChI=1S/C26H18N2/c27-20-9-11-22-18(13-20)7-5-15-1-3-17-4-2-16-6-8-19-14-21(28)10-12-23(19)25(16)26(17)24(15)22/h1-14H,27-28H2
InChIKeyJKNZEPXDNAAYFF-UHFFFAOYSA-N
MW358.44 g/mol
LogP6.62
Rot. Bonds

About hexahelicene-3,14-diamine

hexahelicene-3,14-diamine (PubChem CID 102491196) has the molecular formula C26H18N2 and a molecular weight of 358.44 g/mol. Its IUPAC name is hexahelicene-3,14-diamine.

Molecular Properties

Compound Namehexahelicene-3,14-diamine
PubChem CID102491196
Molecular FormulaC26H18N2
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Namehexahelicene-3,14-diamine
SMILESNc1ccc2c(ccc3ccc4ccc5ccc6cc(N)ccc6c5c4c32)c1
InChIInChI=1S/C26H18N2/c27-20-9-11-22-18(13-20)7-5-15-1-3-17-4-2-16-6-8-19-14-21(28)10-12-23(19)25(16)26(17)24(15)22/h1-14H,27-28H2
InChIKeyJKNZEPXDNAAYFF-UHFFFAOYSA-N
XLogP6.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 158469220
benzo[f]isoquinolin-8-amine
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5-(6-amino-2-bromonaphthalen-1-yl)oxy-6-bromonaphthalen-2-amine
CID 171416456
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine
CID 176729850
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine
CID 129095754
2,6-diaminonaphthalene-1-carboxylic acid
CID 45089629
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
CID 176729847
6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol
CID 67419716
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
CID 155637443
6-chloro-5-ethynylnaphthalen-2-amine
CID 176951486
coronene
CID 9115

Frequently Asked Questions

What is the IUPAC name of hexahelicene-3,14-diamine?
The IUPAC name of hexahelicene-3,14-diamine (CID 102491196) is hexahelicene-3,14-diamine.
What is the SMILES notation for hexahelicene-3,14-diamine?
The canonical SMILES for hexahelicene-3,14-diamine is Nc1ccc2c(ccc3ccc4ccc5ccc6cc(N)ccc6c5c4c32)c1.
What is the InChIKey of hexahelicene-3,14-diamine?
The InChIKey is JKNZEPXDNAAYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2/c27-20-9-11-22-18(13-20)7-5-15-1-3-17-4-2-16-6-8-19-14-21(28)10-12-23(19)25(16)26(17)24(15)22/h1-14H,27-28H2.
What are the key properties of hexahelicene-3,14-diamine?
hexahelicene-3,14-diamine has a molecular weight of 358.44 g/mol, XLogP of 6.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexahelicene-3,14-diamine is sourced from PubChem (CID 102491196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).