2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane

C50H56N2 — CID 143143573

IUPAC2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane
SMILESC.C=C/C=C(\C=C/CN(c1ccc(C)cc1)c1c2ccccc2c(N(c2ccc(C)cc2)c2ccc(CC)cc2)c2cc(C(C)(C)C)ccc12)CC
InChIInChI=1S/C49H52N2.CH4/c1-9-15-37(10-2)16-14-33-50(40-26-19-35(4)20-27-40)47-43-17-12-13-18-44(43)48(46-34-39(49(6,7)8)25-32-45(46)47)51(41-28-21-36(5)22-29-41)42-30-23-38(11-3)24-31-42;/h9,12-32,34H,1,10-11,33H2,2-8H3;1H4/b16-14-,37-15-;
InChIKeyNVDARUKPQNYGMD-TUMBAYAUSA-N
MW685.01 g/mol
LogP14.79
Rot. Bonds11

About 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane

2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane (PubChem CID 143143573) has the molecular formula C50H56N2 and a molecular weight of 685.01 g/mol. Its IUPAC name is 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane.

Molecular Properties

Compound Name2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane
PubChem CID143143573
Molecular FormulaC50H56N2
Molecular Weight685.01 g/mol
Exact Mass684.44
IUPAC Name2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane
SMILESC.C=C/C=C(\C=C/CN(c1ccc(C)cc1)c1c2ccccc2c(N(c2ccc(C)cc2)c2ccc(CC)cc2)c2cc(C(C)(C)C)ccc12)CC
InChIInChI=1S/C49H52N2.CH4/c1-9-15-37(10-2)16-14-33-50(40-26-19-35(4)20-27-40)47-43-17-12-13-18-44(43)48(46-34-39(49(6,7)8)25-32-45(46)47)51(41-28-21-36(5)22-29-41)42-30-23-38(11-3)24-31-42;/h9,12-32,34H,1,10-11,33H2,2-8H3;1H4/b16-14-,37-15-;
InChIKeyNVDARUKPQNYGMD-TUMBAYAUSA-N
XLogP14.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 514.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane?
The IUPAC name of 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane (CID 143143573) is 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane.
What is the SMILES notation for 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane?
The canonical SMILES for 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane is C.C=C/C=C(\C=C/CN(c1ccc(C)cc1)c1c2ccccc2c(N(c2ccc(C)cc2)c2ccc(CC)cc2)c2cc(C(C)(C)C)ccc12)CC.
What is the InChIKey of 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane?
The InChIKey is NVDARUKPQNYGMD-TUMBAYAUSA-N. The full InChI is InChI=1S/C49H52N2.CH4/c1-9-15-37(10-2)16-14-33-50(40-26-19-35(4)20-27-40)47-43-17-12-13-18-44(43)48(46-34-39(49(6,7)8)25-32-45(46)47)51(41-28-21-36(5)22-29-41)42-30-23-38(11-3)24-31-42;/h9,12-32,34H,1,10-11,33H2,2-8H3;1H4/b16-14-,37-15-;.
What are the key properties of 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane?
2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane has a molecular weight of 685.01 g/mol, XLogP of 14.79, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-10-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-9-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;methane is sourced from PubChem (CID 143143573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).