6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine

C45H48N2 — CID 71188856

IUPAC6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine
SMILESCC1=CC=C(c2ccc3ccc4c5c3c2=CCC5C=CC=4C2=CC=C(/C=N/C3=C(C(C)NC4C=CCCC4C)C=CCC3)CC2)CC1
InChIInChI=1S/C45H48N2/c1-29-12-16-33(17-13-29)38-24-20-35-23-27-41-39(25-21-36-22-26-40(38)44(35)45(36)41)34-18-14-32(15-19-34)28-46-43-11-7-5-9-37(43)31(3)47-42-10-6-4-8-30(42)2/h5-6,9-10,12,14,16,18,20-21,23-28,30-31,36,42,47H,4,7-8,11,13,15,17,19,22H2,1-3H3/b46-28+
InChIKeyXLCSFAQNRIUEPD-HOKWUGLCSA-N
MW616.89 g/mol
LogP9.61
Rot. Bonds7

About 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine

6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine (PubChem CID 71188856) has the molecular formula C45H48N2 and a molecular weight of 616.89 g/mol. Its IUPAC name is 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine
PubChem CID71188856
Molecular FormulaC45H48N2
Molecular Weight616.89 g/mol
Exact Mass616.38
IUPAC Name6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine
SMILESCC1=CC=C(c2ccc3ccc4c5c3c2=CCC5C=CC=4C2=CC=C(/C=N/C3=C(C(C)NC4C=CCCC4C)C=CCC3)CC2)CC1
InChIInChI=1S/C45H48N2/c1-29-12-16-33(17-13-29)38-24-20-35-23-27-41-39(25-21-36-22-26-40(38)44(35)45(36)41)34-18-14-32(15-19-34)28-46-43-11-7-5-9-37(43)31(3)47-42-10-6-4-8-30(42)2/h5-6,9-10,12,14,16,18,20-21,23-28,30-31,36,42,47H,4,7-8,11,13,15,17,19,22H2,1-3H3/b46-28+
InChIKeyXLCSFAQNRIUEPD-HOKWUGLCSA-N
XLogP9.61
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine?
The IUPAC name of 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine (CID 71188856) is 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine?
The canonical SMILES for 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine is CC1=CC=C(c2ccc3ccc4c5c3c2=CCC5C=CC=4C2=CC=C(/C=N/C3=C(C(C)NC4C=CCCC4C)C=CCC3)CC2)CC1.
What is the InChIKey of 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine?
The InChIKey is XLCSFAQNRIUEPD-HOKWUGLCSA-N. The full InChI is InChI=1S/C45H48N2/c1-29-12-16-33(17-13-29)38-24-20-35-23-27-41-39(25-21-36-22-26-40(38)44(35)45(36)41)34-18-14-32(15-19-34)28-46-43-11-7-5-9-37(43)31(3)47-42-10-6-4-8-30(42)2/h5-6,9-10,12,14,16,18,20-21,23-28,30-31,36,42,47H,4,7-8,11,13,15,17,19,22H2,1-3H3/b46-28+.
What are the key properties of 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine?
6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine has a molecular weight of 616.89 g/mol, XLogP of 9.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 71188856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).