ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine

C52H54N2 — CID 145390164

IUPACethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine
SMILESC/C=C(\NC(c1ccc2ccccc2c1)c1ccc2cc(C(C)c3ccccc3)ccc2c1)c1ccc2ccccc2c1.CC.CC1=CC=CCC1.[H]N=C
InChIInChI=1S/C42H35N.C7H10.C2H6.CH3N/c1-3-41(38-22-17-31-13-7-9-15-34(31)26-38)43-42(39-23-18-32-14-8-10-16-35(32)27-39)40-24-21-36-25-33(19-20-37(36)28-40)29(2)30-11-5-4-6-12-30;1-7-5-3-2-4-6-7;2*1-2/h3-29,42-43H,1-2H3;2-3,5H,4,6H2,1H3;1-2H3;2H,1H2/b41-3-;;;
InChIKeyAPJSVQHAFWCAKO-SRLAEGROSA-N
MW707.02 g/mol
LogP14.61
Rot. Bonds7

About ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine

ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine (PubChem CID 145390164) has the molecular formula C52H54N2 and a molecular weight of 707.02 g/mol. Its IUPAC name is ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine.

Molecular Properties

Compound Nameethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine
PubChem CID145390164
Molecular FormulaC52H54N2
Molecular Weight707.02 g/mol
Exact Mass706.43
IUPAC Nameethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine
SMILESC/C=C(\NC(c1ccc2ccccc2c1)c1ccc2cc(C(C)c3ccccc3)ccc2c1)c1ccc2ccccc2c1.CC.CC1=CC=CCC1.[H]N=C
InChIInChI=1S/C42H35N.C7H10.C2H6.CH3N/c1-3-41(38-22-17-31-13-7-9-15-34(31)26-38)43-42(39-23-18-32-14-8-10-16-35(32)27-39)40-24-21-36-25-33(19-20-37(36)28-40)29(2)30-11-5-4-6-12-30;1-7-5-3-2-4-6-7;2*1-2/h3-29,42-43H,1-2H3;2-3,5H,4,6H2,1H3;1-2H3;2H,1H2/b41-3-;;;
InChIKeyAPJSVQHAFWCAKO-SRLAEGROSA-N
XLogP14.61
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 514.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine with MolForge

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Related Compounds

2-(dinaphthalen-2-ylmethyl)naphthalene;ethane;naphthalene;bis(2-(1-naphthalen-2-ylethyl)naphthalene)
CID 158656966
cumene;ethane;methane;2-propan-2-ylnaphthalene
CID 158431045
ethane;2-propan-2-ylnaphthalene
CID 142226111
ethane;1-methylcyclohexa-1,3-diene
CID 91025584
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
cumene;ethane;1-phenylethylbenzene
CID 158118082
2-cyclohexa-1,3-dien-1-yl-4-(3,5-dinaphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 129171468
2-propan-2-ylpentacene
CID 153380535
N-(1-naphthalen-2-ylethyl)-1-phenylethanamine
CID 22011039
methanamine;1-methylcyclohexa-1,3-diene
CID 142425195
4-naphthalen-2-yl-4-oxo-N-[(1R)-1-phenylethyl]butanamide
CID 8866306

Frequently Asked Questions

What is the IUPAC name of ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine?
The IUPAC name of ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine (CID 145390164) is ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine.
What is the SMILES notation for ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine?
The canonical SMILES for ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine is C/C=C(\NC(c1ccc2ccccc2c1)c1ccc2cc(C(C)c3ccccc3)ccc2c1)c1ccc2ccccc2c1.CC.CC1=CC=CCC1.[H]N=C.
What is the InChIKey of ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine?
The InChIKey is APJSVQHAFWCAKO-SRLAEGROSA-N. The full InChI is InChI=1S/C42H35N.C7H10.C2H6.CH3N/c1-3-41(38-22-17-31-13-7-9-15-34(31)26-38)43-42(39-23-18-32-14-8-10-16-35(32)27-39)40-24-21-36-25-33(19-20-37(36)28-40)29(2)30-11-5-4-6-12-30;1-7-5-3-2-4-6-7;2*1-2/h3-29,42-43H,1-2H3;2-3,5H,4,6H2,1H3;1-2H3;2H,1H2/b41-3-;;;.
What are the key properties of ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine?
ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine has a molecular weight of 707.02 g/mol, XLogP of 14.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine is sourced from PubChem (CID 145390164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).