9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine

C60H56N2 — CID 89299180

IUPAC9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
SMILESCCCCc1cccc(-c2c3ccc(N(c4ccccc4)c4ccccc4)cc3c(-c3cccc(CCCC)c3C)c3ccc(N(c4ccccc4)c4ccccc4)cc23)c1C
InChIInChI=1S/C60H56N2/c1-5-7-23-45-25-21-35-53(43(45)3)59-55-39-37-52(62(49-31-17-11-18-32-49)50-33-19-12-20-34-50)42-58(55)60(54-36-22-26-46(44(54)4)24-8-6-2)56-40-38-51(41-57(56)59)61(47-27-13-9-14-28-47)48-29-15-10-16-30-48/h9-22,25-42H,5-8,23-24H2,1-4H3
InChIKeySGEYJHSGLSXPSE-UHFFFAOYSA-N
MW805.12 g/mol
LogP17.57
Rot. Bonds14

About 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine

9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine (PubChem CID 89299180) has the molecular formula C60H56N2 and a molecular weight of 805.12 g/mol. Its IUPAC name is 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine.

Molecular Properties

Compound Name9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
PubChem CID89299180
Molecular FormulaC60H56N2
Molecular Weight805.12 g/mol
Exact Mass804.44
IUPAC Name9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
SMILESCCCCc1cccc(-c2c3ccc(N(c4ccccc4)c4ccccc4)cc3c(-c3cccc(CCCC)c3C)c3ccc(N(c4ccccc4)c4ccccc4)cc23)c1C
InChIInChI=1S/C60H56N2/c1-5-7-23-45-25-21-35-53(43(45)3)59-55-39-37-52(62(49-31-17-11-18-32-49)50-33-19-12-20-34-50)42-58(55)60(54-36-22-26-46(44(54)4)24-8-6-2)56-40-38-51(41-57(56)59)61(47-27-13-9-14-28-47)48-29-15-10-16-30-48/h9-22,25-42H,5-8,23-24H2,1-4H3
InChIKeySGEYJHSGLSXPSE-UHFFFAOYSA-N
XLogP17.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.12
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine
CID 89357223
6,7-dimethyl-N,N,5,8-tetraphenylnaphthalen-2-amine
CID 123890919
3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59309262
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189
9-naphthalen-1-yl-2-N,2-N,6-N,6-N-tetraphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 58895480
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
9-naphthalen-1-yl-10-phenyl-2-N,2-N,6-N,6-N-tetrakis(4-phenylphenyl)anthracene-2,6-diamine
CID 59766228
6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine
CID 166033321
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097
2-N,6-N-bis(4-methylphenyl)-9,10-dinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 90194196
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 87307828

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine?
The IUPAC name of 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine (CID 89299180) is 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine.
What is the SMILES notation for 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine?
The canonical SMILES for 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine is CCCCc1cccc(-c2c3ccc(N(c4ccccc4)c4ccccc4)cc3c(-c3cccc(CCCC)c3C)c3ccc(N(c4ccccc4)c4ccccc4)cc23)c1C.
What is the InChIKey of 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine?
The InChIKey is SGEYJHSGLSXPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N2/c1-5-7-23-45-25-21-35-53(43(45)3)59-55-39-37-52(62(49-31-17-11-18-32-49)50-33-19-12-20-34-50)42-58(55)60(54-36-22-26-46(44(54)4)24-8-6-2)56-40-38-51(41-57(56)59)61(47-27-13-9-14-28-47)48-29-15-10-16-30-48/h9-22,25-42H,5-8,23-24H2,1-4H3.
What are the key properties of 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine?
9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine has a molecular weight of 805.12 g/mol, XLogP of 17.57, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine is sourced from PubChem (CID 89299180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).