N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine

C44H33N5 — CID 89083759

IUPACN-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine
SMILESC1=CCCC(C2=c3c(c4ccc(N(c5cnccn5)c5cnccn5)cc4c4ccccc34)=C(c3ccccc3)C(c3ccccc3)C2)=C1
InChIInChI=1S/C44H33N5/c1-4-12-30(13-5-1)37-27-38(31-14-6-2-7-15-31)43-35-19-11-10-18-34(35)39-26-33(20-21-36(39)44(43)42(37)32-16-8-3-9-17-32)49(40-28-45-22-24-47-40)41-29-46-23-25-48-41/h1-6,8-14,16-26,28-29,37H,7,15,27H2
InChIKeySBKPBRUGJRGZFK-UHFFFAOYSA-N
MW631.78 g/mol
LogP8.86
Rot. Bonds6

About N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine

N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine (PubChem CID 89083759) has the molecular formula C44H33N5 and a molecular weight of 631.78 g/mol. Its IUPAC name is N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine.

Molecular Properties

Compound NameN-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine
PubChem CID89083759
Molecular FormulaC44H33N5
Molecular Weight631.78 g/mol
Exact Mass631.27
IUPAC NameN-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine
SMILESC1=CCCC(C2=c3c(c4ccc(N(c5cnccn5)c5cnccn5)cc4c4ccccc34)=C(c3ccccc3)C(c3ccccc3)C2)=C1
InChIInChI=1S/C44H33N5/c1-4-12-30(13-5-1)37-27-38(31-14-6-2-7-15-31)43-35-19-11-10-18-34(35)39-26-33(20-21-36(39)44(43)42(37)32-16-8-3-9-17-32)49(40-28-45-22-24-47-40)41-29-46-23-25-48-41/h1-6,8-14,16-26,28-29,37H,7,15,27H2
InChIKeySBKPBRUGJRGZFK-UHFFFAOYSA-N
XLogP8.86
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-N-cyclohexa-1,3-dien-1-yl-2-N,11-N,11-N,5,7,8-hexakis-phenyl-1,2,6,7-tetrahydrotriphenylene-2,11-diamine
CID 70902486
N-pyrazin-2-yl-N-(5,6,8-triphenyltriphenylen-2-yl)pyrazin-2-amine
CID 59308886
N-pyridin-2-yl-N-(5,6,8-triphenyltriphenylen-2-yl)pyrazin-2-amine
CID 59308863
N-phenyl-N-(5,6,8-triphenyltriphenylen-2-yl)pyrazin-2-amine
CID 59307875
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
8-cyclohexa-1,3-dien-1-yl-N,N-dinaphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-5-phenyltriphenylen-2-amine
CID 89083816
3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
CID 176881463
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766421
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine
CID 89083901

Frequently Asked Questions

What is the IUPAC name of N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine?
The IUPAC name of N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine (CID 89083759) is N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine.
What is the SMILES notation for N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine?
The canonical SMILES for N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine is C1=CCCC(C2=c3c(c4ccc(N(c5cnccn5)c5cnccn5)cc4c4ccccc34)=C(c3ccccc3)C(c3ccccc3)C2)=C1.
What is the InChIKey of N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine?
The InChIKey is SBKPBRUGJRGZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5/c1-4-12-30(13-5-1)37-27-38(31-14-6-2-7-15-31)43-35-19-11-10-18-34(35)39-26-33(20-21-36(39)44(43)42(37)32-16-8-3-9-17-32)49(40-28-45-22-24-47-40)41-29-46-23-25-48-41/h1-6,8-14,16-26,28-29,37H,7,15,27H2.
What are the key properties of N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine?
N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine has a molecular weight of 631.78 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-6,7-dihydrotriphenylen-2-yl)-N-pyrazin-2-ylpyrazin-2-amine is sourced from PubChem (CID 89083759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).