9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine

C62H72N2 — CID 145276218

IUPAC9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine
SMILESC=CCCc1c(CCC=C)c2cc(N(C3=CC=CC(C)(C(C)(CC)CC)C=C3)c3ccccc3)ccc2c2ccc(N(C3=CC=CC(C)(C(C)(CC)CC)C=C3)c3ccccc3)cc12
InChIInChI=1S/C62H72N2/c1-11-17-33-53-54(34-18-12-2)58-46-52(64(48-29-23-20-24-30-48)50-32-26-42-62(10,44-40-50)60(8,15-5)16-6)36-38-56(58)55-37-35-51(45-57(53)55)63(47-27-21-19-22-28-47)49-31-25-41-61(9,43-39-49)59(7,13-3)14-4/h11-12,19-32,35-46H,1-2,13-18,33-34H2,3-10H3
InChIKeyYDBGWAQBVNVYMT-UHFFFAOYSA-N
MW845.27 g/mol
LogP18.19
Rot. Bonds18

About 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine

9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine (PubChem CID 145276218) has the molecular formula C62H72N2 and a molecular weight of 845.27 g/mol. Its IUPAC name is 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine
PubChem CID145276218
Molecular FormulaC62H72N2
Molecular Weight845.27 g/mol
Exact Mass844.57
IUPAC Name9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine
SMILESC=CCCc1c(CCC=C)c2cc(N(C3=CC=CC(C)(C(C)(CC)CC)C=C3)c3ccccc3)ccc2c2ccc(N(C3=CC=CC(C)(C(C)(CC)CC)C=C3)c3ccccc3)cc12
InChIInChI=1S/C62H72N2/c1-11-17-33-53-54(34-18-12-2)58-46-52(64(48-29-23-20-24-30-48)50-32-26-42-62(10,44-40-50)60(8,15-5)16-6)36-38-56(58)55-37-35-51(45-57(53)55)63(47-27-21-19-22-28-47)49-31-25-41-61(9,43-39-49)59(7,13-3)14-4/h11-12,19-32,35-46H,1-2,13-18,33-34H2,3-10H3
InChIKeyYDBGWAQBVNVYMT-UHFFFAOYSA-N
XLogP18.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.27
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine with MolForge

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Related Compounds

2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-dipyridin-3-yl-9H-fluorene-2,7-diamine
CID 145276209
9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine
CID 135244840
2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-2-N,7-N-bis(5-ethylthiophen-2-yl)-7-N-phenyl-9H-fluorene-2,7-diamine
CID 135244763
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 87307828
buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene
CID 143856157
9,10-diethyl-2-N,6-N-diphenyl-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine
CID 88869115
2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 88869113
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
5-tert-butyl-3-N-[3-[3-tert-butyl-N-triphenylen-2-yl-5-(N-triphenylen-2-ylanilino)anilino]phenyl]-1-N-phenyl-1-N,3-N-di(triphenylen-2-yl)benzene-1,3-diamine
CID 168843333
9,10-bis[4-(2-methylbut-3-en-2-yl)phenyl]-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
CID 170691684
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The IUPAC name of 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine (CID 145276218) is 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine.
What is the SMILES notation for 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The canonical SMILES for 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine is C=CCCc1c(CCC=C)c2cc(N(C3=CC=CC(C)(C(C)(CC)CC)C=C3)c3ccccc3)ccc2c2ccc(N(C3=CC=CC(C)(C(C)(CC)CC)C=C3)c3ccccc3)cc12.
What is the InChIKey of 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The InChIKey is YDBGWAQBVNVYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72N2/c1-11-17-33-53-54(34-18-12-2)58-46-52(64(48-29-23-20-24-30-48)50-32-26-42-62(10,44-40-50)60(8,15-5)16-6)36-38-56(58)55-37-35-51(45-57(53)55)63(47-27-21-19-22-28-47)49-31-25-41-61(9,43-39-49)59(7,13-3)14-4/h11-12,19-32,35-46H,1-2,13-18,33-34H2,3-10H3.
What are the key properties of 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine?
9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine has a molecular weight of 845.27 g/mol, XLogP of 18.19, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(but-3-enyl)-2-N,7-N-bis[5-methyl-5-(3-methylpentan-3-yl)cyclohepta-1,3,6-trien-1-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine is sourced from PubChem (CID 145276218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).