N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine

C49H46N2 — CID 146492274

IUPACN-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine
SMILESC=CC/C(=C\C=C(/C)N(C1=CCC=CC=C1)c1cccc2ccccc12)C1=CC=C(N(/C=C/C=C\C=C/C)c2cccc3ccccc23)C=CC1
InChIInChI=1S/C49H46N2/c1-4-6-7-10-17-38-50(48-32-19-25-42-22-13-15-30-46(42)48)44-29-18-24-41(36-37-44)40(21-5-2)35-34-39(3)51(45-27-11-8-9-12-28-45)49-33-20-26-43-23-14-16-31-47(43)49/h4-11,13-20,22-23,25-38H,2,12,21,24H2,1,3H3/b6-4-,10-7-,38-17+,39-34+,40-35+
InChIKeyPUNPRKYVMUNHBV-PHTIHBCMSA-N
MW662.92 g/mol
LogP13.53
Rot. Bonds12

About N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine

N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine (PubChem CID 146492274) has the molecular formula C49H46N2 and a molecular weight of 662.92 g/mol. Its IUPAC name is N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine
PubChem CID146492274
Molecular FormulaC49H46N2
Molecular Weight662.92 g/mol
Exact Mass662.37
IUPAC NameN-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine
SMILESC=CC/C(=C\C=C(/C)N(C1=CCC=CC=C1)c1cccc2ccccc12)C1=CC=C(N(/C=C/C=C\C=C/C)c2cccc3ccccc23)C=CC1
InChIInChI=1S/C49H46N2/c1-4-6-7-10-17-38-50(48-32-19-25-42-22-13-15-30-46(42)48)44-29-18-24-41(36-37-44)40(21-5-2)35-34-39(3)51(45-27-11-8-9-12-28-45)49-33-20-26-43-23-14-16-31-47(43)49/h4-11,13-20,22-23,25-38H,2,12,21,24H2,1,3H3/b6-4-,10-7-,38-17+,39-34+,40-35+
InChIKeyPUNPRKYVMUNHBV-PHTIHBCMSA-N
XLogP13.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine?
The IUPAC name of N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine (CID 146492274) is N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine.
What is the SMILES notation for N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine?
The canonical SMILES for N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine is C=CC/C(=C\C=C(/C)N(C1=CCC=CC=C1)c1cccc2ccccc12)C1=CC=C(N(/C=C/C=C\C=C/C)c2cccc3ccccc23)C=CC1.
What is the InChIKey of N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine?
The InChIKey is PUNPRKYVMUNHBV-PHTIHBCMSA-N. The full InChI is InChI=1S/C49H46N2/c1-4-6-7-10-17-38-50(48-32-19-25-42-22-13-15-30-46(42)48)44-29-18-24-41(36-37-44)40(21-5-2)35-34-39(3)51(45-27-11-8-9-12-28-45)49-33-20-26-43-23-14-16-31-47(43)49/h4-11,13-20,22-23,25-38H,2,12,21,24H2,1,3H3/b6-4-,10-7-,38-17+,39-34+,40-35+.
What are the key properties of N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine?
N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine has a molecular weight of 662.92 g/mol, XLogP of 13.53, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine is sourced from PubChem (CID 146492274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).