1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine

C68H76N2 — CID 89167029

IUPAC1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine
SMILESCc1ccc(N(c2ccc(-c3c4cc5c(cc4c(N(c4ccc(C)cc4)c4ccc(C(C)C)cc4)c4cc6c(cc34)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C68H76N2/c1-43(2)47-19-29-51(30-20-47)69(50-25-15-45(5)16-26-50)52-33-23-49(24-34-52)63-55-39-59-61(67(11,12)37-35-65(59,7)8)41-57(55)64(58-42-62-60(40-56(58)63)66(9,10)36-38-68(62,13)14)70(53-27-17-46(6)18-28-53)54-31-21-48(22-32-54)44(3)4/h15-34,39-44H,35-38H2,1-14H3
InChIKeyROYZWYAEYOJNKC-UHFFFAOYSA-N
MW921.37 g/mol
LogP20.16
Rot. Bonds9

About 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine

1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine (PubChem CID 89167029) has the molecular formula C68H76N2 and a molecular weight of 921.37 g/mol. Its IUPAC name is 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine.

Molecular Properties

Compound Name1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine
PubChem CID89167029
Molecular FormulaC68H76N2
Molecular Weight921.37 g/mol
Exact Mass920.60
IUPAC Name1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine
SMILESCc1ccc(N(c2ccc(-c3c4cc5c(cc4c(N(c4ccc(C)cc4)c4ccc(C(C)C)cc4)c4cc6c(cc34)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C68H76N2/c1-43(2)47-19-29-51(30-20-47)69(50-25-15-45(5)16-26-50)52-33-23-49(24-34-52)63-55-39-59-61(67(11,12)37-35-65(59,7)8)41-57(55)64(58-42-62-60(40-56(58)63)66(9,10)36-38-68(62,13)14)70(53-27-17-46(6)18-28-53)54-31-21-48(22-32-54)44(3)4/h15-34,39-44H,35-38H2,1-14H3
InChIKeyROYZWYAEYOJNKC-UHFFFAOYSA-N
XLogP20.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.37
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine?
The IUPAC name of 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine (CID 89167029) is 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine.
What is the SMILES notation for 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine?
The canonical SMILES for 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine is Cc1ccc(N(c2ccc(-c3c4cc5c(cc4c(N(c4ccc(C)cc4)c4ccc(C(C)C)cc4)c4cc6c(cc34)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine?
The InChIKey is ROYZWYAEYOJNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76N2/c1-43(2)47-19-29-51(30-20-47)69(50-25-15-45(5)16-26-50)52-33-23-49(24-34-52)63-55-39-59-61(67(11,12)37-35-65(59,7)8)41-57(55)64(58-42-62-60(40-56(58)63)66(9,10)36-38-68(62,13)14)70(53-27-17-46(6)18-28-53)54-31-21-48(22-32-54)44(3)4/h15-34,39-44H,35-38H2,1-14H3.
What are the key properties of 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine?
1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine has a molecular weight of 921.37 g/mol, XLogP of 20.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine is sourced from PubChem (CID 89167029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).