9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine

C78H108N2 — CID 155793542

IUPAC9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine
SMILESCC(C)Cc1cc(CC(C)C)cc(N(c2cc(CC(C)C)cc(CC(C)C)c2)c2c3ccc(C(C)(C)C)cc3c(N(c3cc(CC(C)C)cc(CC(C)C)c3)c3cc(CC(C)C)cc(CC(C)C)c3)c3ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C78H108N2/c1-49(2)27-57-35-58(28-50(3)4)40-67(39-57)79(68-41-59(29-51(5)6)36-60(42-68)30-52(7)8)75-71-25-23-66(78(20,21)22)48-74(71)76(72-26-24-65(47-73(72)75)77(17,18)19)80(69-43-61(31-53(9)10)37-62(44-69)32-54(11)12)70-45-63(33-55(13)14)38-64(46-70)34-56(15)16/h23-26,35-56H,27-34H2,1-22H3
InChIKeyFFQRQESOWKXBMV-UHFFFAOYSA-N
MW1073.74 g/mol
LogP23.12
Rot. Bonds22

About 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine

9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine (PubChem CID 155793542) has the molecular formula C78H108N2 and a molecular weight of 1073.74 g/mol. Its IUPAC name is 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine
PubChem CID155793542
Molecular FormulaC78H108N2
Molecular Weight1073.74 g/mol
Exact Mass1072.85
IUPAC Name9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine
SMILESCC(C)Cc1cc(CC(C)C)cc(N(c2cc(CC(C)C)cc(CC(C)C)c2)c2c3ccc(C(C)(C)C)cc3c(N(c3cc(CC(C)C)cc(CC(C)C)c3)c3cc(CC(C)C)cc(CC(C)C)c3)c3ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C78H108N2/c1-49(2)27-57-35-58(28-50(3)4)40-67(39-57)79(68-41-59(29-51(5)6)36-60(42-68)30-52(7)8)75-71-25-23-66(78(20,21)22)48-74(71)76(72-26-24-65(47-73(72)75)77(17,18)19)80(69-43-61(31-53(9)10)37-62(44-69)32-54(11)12)70-45-63(33-55(13)14)38-64(46-70)34-56(15)16/h23-26,35-56H,27-34H2,1-22H3
InChIKeyFFQRQESOWKXBMV-UHFFFAOYSA-N
XLogP23.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.74
LogP ≤ 523.12
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 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine?
The IUPAC name of 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine (CID 155793542) is 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine.
What is the SMILES notation for 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine?
The canonical SMILES for 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine is CC(C)Cc1cc(CC(C)C)cc(N(c2cc(CC(C)C)cc(CC(C)C)c2)c2c3ccc(C(C)(C)C)cc3c(N(c3cc(CC(C)C)cc(CC(C)C)c3)c3cc(CC(C)C)cc(CC(C)C)c3)c3ccc(C(C)(C)C)cc23)c1.
What is the InChIKey of 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine?
The InChIKey is FFQRQESOWKXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H108N2/c1-49(2)27-57-35-58(28-50(3)4)40-67(39-57)79(68-41-59(29-51(5)6)36-60(42-68)30-52(7)8)75-71-25-23-66(78(20,21)22)48-74(71)76(72-26-24-65(47-73(72)75)77(17,18)19)80(69-43-61(31-53(9)10)37-62(44-69)32-54(11)12)70-45-63(33-55(13)14)38-64(46-70)34-56(15)16/h23-26,35-56H,27-34H2,1-22H3.
What are the key properties of 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine?
9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine has a molecular weight of 1073.74 g/mol, XLogP of 23.12, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,10-N,10-N-tetrakis[3,5-bis(2-methylpropyl)phenyl]-2,6-ditert-butylanthracene-9,10-diamine is sourced from PubChem (CID 155793542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).