6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine

C30H28N2 — CID 89331818

IUPAC6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine
SMILES[H]/N=C1\C(C)=CC=C(C2c3cc4c(cc3C(C)=C3C=c5ccccc5=CC32)=CCCC=4)C1N
InChIInChI=1S/C30H28N2/c1-17-11-12-23(30(32)29(17)31)28-26-15-21-9-5-3-7-19(21)13-24(26)18(2)25-14-20-8-4-6-10-22(20)16-27(25)28/h3,5,7-16,26,28,30-31H,4,6,32H2,1-2H3/b31-29+
InChIKeyLWISFXYNMLVTHI-OWWNRXNESA-N
MW416.57 g/mol
LogP3.04
Rot. Bonds1

About 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine

6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 89331818) has the molecular formula C30H28N2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine
PubChem CID89331818
Molecular FormulaC30H28N2
Molecular Weight416.57 g/mol
Exact Mass416.23
IUPAC Name6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine
SMILES[H]/N=C1\C(C)=CC=C(C2c3cc4c(cc3C(C)=C3C=c5ccccc5=CC32)=CCCC=4)C1N
InChIInChI=1S/C30H28N2/c1-17-11-12-23(30(32)29(17)31)28-26-15-21-9-5-3-7-19(21)13-24(26)18(2)25-14-20-8-4-6-10-22(20)16-27(25)28/h3,5,7-16,26,28,30-31H,4,6,32H2,1-2H3/b31-29+
InChIKeyLWISFXYNMLVTHI-OWWNRXNESA-N
XLogP3.04
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine (CID 89331818) is 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine is [H]/N=C1\C(C)=CC=C(C2c3cc4c(cc3C(C)=C3C=c5ccccc5=CC32)=CCCC=4)C1N.
What is the InChIKey of 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is LWISFXYNMLVTHI-OWWNRXNESA-N. The full InChI is InChI=1S/C30H28N2/c1-17-11-12-23(30(32)29(17)31)28-26-15-21-9-5-3-7-19(21)13-24(26)18(2)25-14-20-8-4-6-10-22(20)16-27(25)28/h3,5,7-16,26,28,30-31H,4,6,32H2,1-2H3/b31-29+.
What are the key properties of 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine?
6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 416.57 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-5-methyl-2-(13-methyl-2,3,6,6a-tetrahydropentacen-6-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89331818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).