(6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine

C31H32N2 — CID 88996884

IUPAC(6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine
SMILESC=C1/C=C\CCCc2cc3c(Nc4ccc(C)cc4)c4ccccc4c(N)c3cc2C1(C)C
InChIInChI=1S/C31H32N2/c1-20-14-16-23(17-15-20)33-30-25-13-9-8-12-24(25)29(32)26-19-28-22(18-27(26)30)11-7-5-6-10-21(2)31(28,3)4/h6,8-10,12-19,33H,2,5,7,11,32H2,1,3-4H3/b10-6-
InChIKeyYKOUSFXLULSZFX-POHAHGRESA-N
MW432.61 g/mol
LogP8.35
Rot. Bonds2

About (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine

(6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine (PubChem CID 88996884) has the molecular formula C31H32N2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine.

Molecular Properties

Compound Name(6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine
PubChem CID88996884
Molecular FormulaC31H32N2
Molecular Weight432.61 g/mol
Exact Mass432.26
IUPAC Name(6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine
SMILESC=C1/C=C\CCCc2cc3c(Nc4ccc(C)cc4)c4ccccc4c(N)c3cc2C1(C)C
InChIInChI=1S/C31H32N2/c1-20-14-16-23(17-15-20)33-30-25-13-9-8-12-24(25)29(32)26-19-28-22(18-27(26)30)11-7-5-6-10-21(2)31(28,3)4/h6,8-10,12-19,33H,2,5,7,11,32H2,1,3-4H3/b10-6-
InChIKeyYKOUSFXLULSZFX-POHAHGRESA-N
XLogP8.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine?
The IUPAC name of (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine (CID 88996884) is (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine.
What is the SMILES notation for (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine?
The canonical SMILES for (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine is C=C1/C=C\CCCc2cc3c(Nc4ccc(C)cc4)c4ccccc4c(N)c3cc2C1(C)C.
What is the InChIKey of (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine?
The InChIKey is YKOUSFXLULSZFX-POHAHGRESA-N. The full InChI is InChI=1S/C31H32N2/c1-20-14-16-23(17-15-20)33-30-25-13-9-8-12-24(25)29(32)26-19-28-22(18-27(26)30)11-7-5-6-10-21(2)31(28,3)4/h6,8-10,12-19,33H,2,5,7,11,32H2,1,3-4H3/b10-6-.
What are the key properties of (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine?
(6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine has a molecular weight of 432.61 g/mol, XLogP of 8.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4,4-dimethyl-5-methylidene-14-N-(4-methylphenyl)tetracyclo[11.8.0.03,11.015,20]henicosa-1(21),2,6,11,13,15,17,19-octaene-14,21-diamine is sourced from PubChem (CID 88996884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).