1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine

C50H49N3 — CID 129146041

IUPAC1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine
SMILESCCc1c(N(C2=CC=CCC=C2)c2ccccc2)c(CC)c(N(c2ccccc2)c2ccccc2)c(CC)c1N(C1=CC=CCC=C1)c1ccccc1
InChIInChI=1S/C50H49N3/c1-4-45-48(51(41-31-19-11-20-32-41)39-27-15-7-8-16-28-39)46(5-2)50(53(43-35-23-13-24-36-43)44-37-25-14-26-38-44)47(6-3)49(45)52(42-33-21-12-22-34-42)40-29-17-9-10-18-30-40/h7,9,11-38H,4-6,8,10H2,1-3H3
InChIKeyNVQHKIKQXLQKDP-UHFFFAOYSA-N
MW691.96 g/mol
LogP13.92
Rot. Bonds12

About 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine

1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine (PubChem CID 129146041) has the molecular formula C50H49N3 and a molecular weight of 691.96 g/mol. Its IUPAC name is 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine
PubChem CID129146041
Molecular FormulaC50H49N3
Molecular Weight691.96 g/mol
Exact Mass691.39
IUPAC Name1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine
SMILESCCc1c(N(C2=CC=CCC=C2)c2ccccc2)c(CC)c(N(c2ccccc2)c2ccccc2)c(CC)c1N(C1=CC=CCC=C1)c1ccccc1
InChIInChI=1S/C50H49N3/c1-4-45-48(51(41-31-19-11-20-32-41)39-27-15-7-8-16-28-39)46(5-2)50(53(43-35-23-13-24-36-43)44-37-25-14-26-38-44)47(6-3)49(45)52(42-33-21-12-22-34-42)40-29-17-9-10-18-30-40/h7,9,11-38H,4-6,8,10H2,1-3H3
InChIKeyNVQHKIKQXLQKDP-UHFFFAOYSA-N
XLogP13.92
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine with MolForge

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Related Compounds

N-cyclohepta-1,3,6-trien-1-yl-N-phenylhydroxylamine
CID 142912112
N-cyclohepta-1,3,6-trien-1-yl-N,9-diphenyl-6-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 146625646
N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine
CID 143144037
(1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine
CID 142961369
1-N-[4-[cyclohepta-1,3,6-trien-1-yl-(6-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)amino]phenyl]-4-N-(3-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 144696502
cyclopenta-1,3-diene;ethane;ethylbenzene
CID 90860127
3-(1-phenylethyl)cyclohepta-1,3,5-triene
CID 123815989
N,N-diphenylcyclohepta-1,6-dien-3-yn-1-amine
CID 163547721
(1Z,3Z,6Z,8Z)-1-ethyl-8-methylcyclodeca-1,3,6,8-tetraene
CID 144855425
N,N-dimethylaniline;N,N-diphenylaniline
CID 159990775
3-(4-ethylphenyl)cyclohepta-1,3,5-triene
CID 143911712
3-(2-phenylpropan-2-yl)cyclohepta-1,3,5-triene
CID 91047474

Frequently Asked Questions

What is the IUPAC name of 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The IUPAC name of 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine (CID 129146041) is 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine.
What is the SMILES notation for 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The canonical SMILES for 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine is CCc1c(N(C2=CC=CCC=C2)c2ccccc2)c(CC)c(N(c2ccccc2)c2ccccc2)c(CC)c1N(C1=CC=CCC=C1)c1ccccc1.
What is the InChIKey of 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine?
The InChIKey is NVQHKIKQXLQKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N3/c1-4-45-48(51(41-31-19-11-20-32-41)39-27-15-7-8-16-28-39)46(5-2)50(53(43-35-23-13-24-36-43)44-37-25-14-26-38-44)47(6-3)49(45)52(42-33-21-12-22-34-42)40-29-17-9-10-18-30-40/h7,9,11-38H,4-6,8,10H2,1-3H3.
What are the key properties of 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine?
1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine has a molecular weight of 691.96 g/mol, XLogP of 13.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 129146041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).