3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline

C61H55N — CID 88912613

IUPAC3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline
SMILESCCC(C)(CC)c1ccc(-c2ccc3c(-c4ccccc4)c4cc(-c5ccc(Nc6cccc(CCCc7ccc8c(c7)CC8)c6)cc5)ccc4c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C61H55N/c1-4-61(3,5-2)52-32-26-45(27-33-52)50-30-36-55-57(40-50)59(47-17-8-6-9-18-47)56-37-31-51(41-58(56)60(55)48-19-10-7-11-20-48)46-28-34-53(35-29-46)62-54-21-13-16-42(39-54)14-12-15-43-22-23-44-24-25-49(44)38-43/h6-11,13,16-23,26-41,62H,4-5,12,14-15,24-25H2,1-3H3
InChIKeyIIEMTIRKUZYGSN-UHFFFAOYSA-N
MW802.12 g/mol
LogP16.76
Rot. Bonds13

About 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline

3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline (PubChem CID 88912613) has the molecular formula C61H55N and a molecular weight of 802.12 g/mol. Its IUPAC name is 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline.

Molecular Properties

Compound Name3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline
PubChem CID88912613
Molecular FormulaC61H55N
Molecular Weight802.12 g/mol
Exact Mass801.43
IUPAC Name3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline
SMILESCCC(C)(CC)c1ccc(-c2ccc3c(-c4ccccc4)c4cc(-c5ccc(Nc6cccc(CCCc7ccc8c(c7)CC8)c6)cc5)ccc4c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C61H55N/c1-4-61(3,5-2)52-32-26-45(27-33-52)50-30-36-55-57(40-50)59(47-17-8-6-9-18-47)56-37-31-51(41-58(56)60(55)48-19-10-7-11-20-48)46-28-34-53(35-29-46)62-54-21-13-16-42(39-54)14-12-15-43-22-23-44-24-25-49(44)38-43/h6-11,13,16-23,26-41,62H,4-5,12,14-15,24-25H2,1-3H3
InChIKeyIIEMTIRKUZYGSN-UHFFFAOYSA-N
XLogP16.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.12
LogP ≤ 516.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline?
The IUPAC name of 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline (CID 88912613) is 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline.
What is the SMILES notation for 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline?
The canonical SMILES for 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline is CCC(C)(CC)c1ccc(-c2ccc3c(-c4ccccc4)c4cc(-c5ccc(Nc6cccc(CCCc7ccc8c(c7)CC8)c6)cc5)ccc4c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline?
The InChIKey is IIEMTIRKUZYGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55N/c1-4-61(3,5-2)52-32-26-45(27-33-52)50-30-36-55-57(40-50)59(47-17-8-6-9-18-47)56-37-31-51(41-58(56)60(55)48-19-10-7-11-20-48)46-28-34-53(35-29-46)62-54-21-13-16-42(39-54)14-12-15-43-22-23-44-24-25-49(44)38-43/h6-11,13,16-23,26-41,62H,4-5,12,14-15,24-25H2,1-3H3.
What are the key properties of 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline?
3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline has a molecular weight of 802.12 g/mol, XLogP of 16.76, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]-N-[4-[6-[4-(3-methylpentan-3-yl)phenyl]-9,10-diphenylanthracen-2-yl]phenyl]aniline is sourced from PubChem (CID 88912613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).