1-N-pyren-1-ylpyrene-1,4-diamine

C32H20N2 — CID 91280609

IUPAC1-N-pyren-1-ylpyrene-1,4-diamine
SMILESNc1cc2cccc3ccc4c(Nc5ccc6ccc7cccc8ccc5c6c78)ccc1c4c32
InChIInChI=1S/C32H20N2/c33-26-17-22-6-2-5-20-10-13-25-28(16-14-23(26)32(25)30(20)22)34-27-15-11-21-8-7-18-3-1-4-19-9-12-24(27)31(21)29(18)19/h1-17,34H,33H2
InChIKeyNQSPXCFOFCBTNH-UHFFFAOYSA-N
MW432.53 g/mol
LogP8.81
Rot. Bonds2

About 1-N-pyren-1-ylpyrene-1,4-diamine

1-N-pyren-1-ylpyrene-1,4-diamine (PubChem CID 91280609) has the molecular formula C32H20N2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-N-pyren-1-ylpyrene-1,4-diamine.

Molecular Properties

Compound Name1-N-pyren-1-ylpyrene-1,4-diamine
PubChem CID91280609
Molecular FormulaC32H20N2
Molecular Weight432.53 g/mol
Exact Mass432.16
IUPAC Name1-N-pyren-1-ylpyrene-1,4-diamine
SMILESNc1cc2cccc3ccc4c(Nc5ccc6ccc7cccc8ccc5c6c78)ccc1c4c32
InChIInChI=1S/C32H20N2/c33-26-17-22-6-2-5-20-10-13-25-28(16-14-23(26)32(25)30(20)22)34-27-15-11-21-8-7-18-3-1-4-19-9-12-24(27)31(21)29(18)19/h1-17,34H,33H2
InChIKeyNQSPXCFOFCBTNH-UHFFFAOYSA-N
XLogP8.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 58.81
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

pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
CID 175402648
pyren-1-amine
CID 15352
5-methylpyren-1-amine
CID 23131220
N-pyren-1-yldibenzothiophen-4-amine
CID 137457081
1-pyren-4-ylpyrene
CID 71343129
4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine
CID 87352642
(2-aminopyren-1-yl)-phenylmethanone
CID 154364824
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
3,8-dibromopyren-1-amine
CID 142716796
3-octylpyren-1-amine
CID 87887098
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
N-benzylpyren-1-amine
CID 15397065

Frequently Asked Questions

What is the IUPAC name of 1-N-pyren-1-ylpyrene-1,4-diamine?
The IUPAC name of 1-N-pyren-1-ylpyrene-1,4-diamine (CID 91280609) is 1-N-pyren-1-ylpyrene-1,4-diamine.
What is the SMILES notation for 1-N-pyren-1-ylpyrene-1,4-diamine?
The canonical SMILES for 1-N-pyren-1-ylpyrene-1,4-diamine is Nc1cc2cccc3ccc4c(Nc5ccc6ccc7cccc8ccc5c6c78)ccc1c4c32.
What is the InChIKey of 1-N-pyren-1-ylpyrene-1,4-diamine?
The InChIKey is NQSPXCFOFCBTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2/c33-26-17-22-6-2-5-20-10-13-25-28(16-14-23(26)32(25)30(20)22)34-27-15-11-21-8-7-18-3-1-4-19-9-12-24(27)31(21)29(18)19/h1-17,34H,33H2.
What are the key properties of 1-N-pyren-1-ylpyrene-1,4-diamine?
1-N-pyren-1-ylpyrene-1,4-diamine has a molecular weight of 432.53 g/mol, XLogP of 8.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-pyren-1-ylpyrene-1,4-diamine is sourced from PubChem (CID 91280609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).