2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine

C57H58N2 — CID 59546742

IUPAC2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2c3ccc(C4CC5CCC4C5)cc3c(N(c3cccc(C)c3)c3cc(C)cc(C)c3)c3ccc(C4CC5CCC4C5)cc23)c1
InChIInChI=1S/C57H58N2/c1-35-9-6-12-46(24-35)58(47-13-7-10-36(2)25-47)56-50-21-19-45(53-32-41-16-18-43(53)30-41)34-55(50)57(51-22-20-44(33-54(51)56)52-31-40-15-17-42(52)29-40)59(48-14-8-11-37(3)26-48)49-27-38(4)23-39(5)28-49/h6-14,19-28,33-34,40-43,52-53H,15-18,29-32H2,1-5H3
InChIKeyCFZSBJLQYUFFPP-UHFFFAOYSA-N
MW771.10 g/mol
LogP16.28
Rot. Bonds8

About 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine

2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine (PubChem CID 59546742) has the molecular formula C57H58N2 and a molecular weight of 771.10 g/mol. Its IUPAC name is 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine
PubChem CID59546742
Molecular FormulaC57H58N2
Molecular Weight771.10 g/mol
Exact Mass770.46
IUPAC Name2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2c3ccc(C4CC5CCC4C5)cc3c(N(c3cccc(C)c3)c3cc(C)cc(C)c3)c3ccc(C4CC5CCC4C5)cc23)c1
InChIInChI=1S/C57H58N2/c1-35-9-6-12-46(24-35)58(47-13-7-10-36(2)25-47)56-50-21-19-45(53-32-41-16-18-43(53)30-41)34-55(50)57(51-22-20-44(33-54(51)56)52-31-40-15-17-42(52)29-40)59(48-14-8-11-37(3)26-48)49-27-38(4)23-39(5)28-49/h6-14,19-28,33-34,40-43,52-53H,15-18,29-32H2,1-5H3
InChIKeyCFZSBJLQYUFFPP-UHFFFAOYSA-N
XLogP16.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.10
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine?
The IUPAC name of 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine (CID 59546742) is 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine is Cc1cccc(N(c2cccc(C)c2)c2c3ccc(C4CC5CCC4C5)cc3c(N(c3cccc(C)c3)c3cc(C)cc(C)c3)c3ccc(C4CC5CCC4C5)cc23)c1.
What is the InChIKey of 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine?
The InChIKey is CFZSBJLQYUFFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58N2/c1-35-9-6-12-46(24-35)58(47-13-7-10-36(2)25-47)56-50-21-19-45(53-32-41-16-18-43(53)30-41)34-55(50)57(51-22-20-44(33-54(51)56)52-31-40-15-17-42(52)29-40)59(48-14-8-11-37(3)26-48)49-27-38(4)23-39(5)28-49/h6-14,19-28,33-34,40-43,52-53H,15-18,29-32H2,1-5H3.
What are the key properties of 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine?
2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine has a molecular weight of 771.10 g/mol, XLogP of 16.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-bicyclo[2.2.1]heptanyl)-10-N-(3,5-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 59546742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).