1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine

C33H30N2 — CID 129074764

IUPAC1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine
SMILESC=C/C=C\C=C(/c1ccc2ccccc2c1)N(C1=C(NC)CCC=C1)c1ccc2ccccc2c1
InChIInChI=1S/C33H30N2/c1-3-4-5-17-32(29-20-19-25-12-6-8-14-27(25)23-29)35(33-18-11-10-16-31(33)34-2)30-22-21-26-13-7-9-15-28(26)24-30/h3-9,11-15,17-24,34H,1,10,16H2,2H3/b5-4-,32-17+
InChIKeyHLLJDVXNTOJBLL-OPFPILTHSA-N
MW454.62 g/mol
LogP8.36
Rot. Bonds7

About 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine

1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine (PubChem CID 129074764) has the molecular formula C33H30N2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine
PubChem CID129074764
Molecular FormulaC33H30N2
Molecular Weight454.62 g/mol
Exact Mass454.24
IUPAC Name1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine
SMILESC=C/C=C\C=C(/c1ccc2ccccc2c1)N(C1=C(NC)CCC=C1)c1ccc2ccccc2c1
InChIInChI=1S/C33H30N2/c1-3-4-5-17-32(29-20-19-25-12-6-8-14-27(25)23-29)35(33-18-11-10-16-31(33)34-2)30-22-21-26-13-7-9-15-28(26)24-30/h3-9,11-15,17-24,34H,1,10,16H2,2H3/b5-4-,32-17+
InChIKeyHLLJDVXNTOJBLL-OPFPILTHSA-N
XLogP8.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(7,8-dihydronaphthalen-2-yl)naphthalen-2-amine
CID 172758843
N-[(1E,3E,5E,7E)-10-naphthalen-2-ylundeca-1,3,5,7,9-pentaenyl]cyclohexa-1,5-dien-1-amine
CID 144884824
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]naphthalen-2-amine
CID 145073167
N'-(methylamino)naphthalene-2-carboximidamide
CID 143768408
N-methyl-N-naphthalen-2-ylnaphthalene-2-carboxamide
CID 26904267
N,N-bis(4-methoxyphenyl)naphthalene-2-carboxamide
CID 129035097
7-chloro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-naphthalen-2-ylphenoxathiin-1-amine
CID 166788003
N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]naphthalen-2-amine
CID 145442455
N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-9-naphthalen-2-ylcarbazol-3-amine
CID 129103361
4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline
CID 154980803
3,5-diamino-N-(4-methylphenyl)-N-naphthalen-2-ylbenzamide
CID 1240167
N-[(1Z,3Z)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]hexa-1,3,5-trienyl]-N-[(2-methylphenyl)methyl]naphthalen-2-amine
CID 142315652

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine?
The IUPAC name of 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine (CID 129074764) is 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine?
The canonical SMILES for 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine is C=C/C=C\C=C(/c1ccc2ccccc2c1)N(C1=C(NC)CCC=C1)c1ccc2ccccc2c1.
What is the InChIKey of 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine?
The InChIKey is HLLJDVXNTOJBLL-OPFPILTHSA-N. The full InChI is InChI=1S/C33H30N2/c1-3-4-5-17-32(29-20-19-25-12-6-8-14-27(25)23-29)35(33-18-11-10-16-31(33)34-2)30-22-21-26-13-7-9-15-28(26)24-30/h3-9,11-15,17-24,34H,1,10,16H2,2H3/b5-4-,32-17+.
What are the key properties of 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine?
1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine has a molecular weight of 454.62 g/mol, XLogP of 8.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-2-N-naphthalen-2-yl-2-N-[(1E,3Z)-1-naphthalen-2-ylhexa-1,3,5-trienyl]cyclohexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 129074764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).