pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine

C64H47N7 — CID 175402648

IUPACpyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
SMILESNc1cc(N)c2ccc3cccc4ccc1c2c43.Nc1ccc2ccc3c(N)ccc4ccc1c2c43.Nc1ccc2ccc3ccc(N)c4ccc1c2c34.Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/3C16H12N2.C16H11N/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12;17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h3*1-8H,17-18H2;1-9H,17H2
InChIKeyRLVHQZCZWNODTB-UHFFFAOYSA-N
MW914.13 g/mol
LogP15.41
Rot. Bonds

About pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine

pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine (PubChem CID 175402648) has the molecular formula C64H47N7 and a molecular weight of 914.13 g/mol. Its IUPAC name is pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine.

Molecular Properties

Compound Namepyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
PubChem CID175402648
Molecular FormulaC64H47N7
Molecular Weight914.13 g/mol
Exact Mass913.39
IUPAC Namepyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
SMILESNc1cc(N)c2ccc3cccc4ccc1c2c43.Nc1ccc2ccc3c(N)ccc4ccc1c2c43.Nc1ccc2ccc3ccc(N)c4ccc1c2c34.Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/3C16H12N2.C16H11N/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12;17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h3*1-8H,17-18H2;1-9H,17H2
InChIKeyRLVHQZCZWNODTB-UHFFFAOYSA-N
XLogP15.41
TPSA182.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.13
LogP ≤ 515.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine?
The IUPAC name of pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine (CID 175402648) is pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine.
What is the SMILES notation for pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine?
The canonical SMILES for pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine is Nc1cc(N)c2ccc3cccc4ccc1c2c43.Nc1ccc2ccc3c(N)ccc4ccc1c2c43.Nc1ccc2ccc3ccc(N)c4ccc1c2c34.Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine?
The InChIKey is RLVHQZCZWNODTB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H12N2.C16H11N/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12;17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h3*1-8H,17-18H2;1-9H,17H2.
What are the key properties of pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine?
pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine has a molecular weight of 914.13 g/mol, XLogP of 15.41, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine is sourced from PubChem (CID 175402648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).