7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine

C74H76N2 — CID 129062920

IUPAC7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
SMILESCc1ccc(-c2c(C)cccc2C)cc1N(c1cccc(C2CCCCC2)c1)c1cc(N(c2cccc(C3CCCCC3)c2)c2cc(-c3c(C)cccc3C)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C74H76N2/c1-47-32-34-59(70-49(3)20-16-21-50(70)4)44-66(47)75(62-30-18-28-55(42-62)53-24-12-10-13-25-53)68-46-69(65-39-37-58-41-61(74(7,8)9)40-57-36-38-64(68)73(65)72(57)58)76(63-31-19-29-56(43-63)54-26-14-11-15-27-54)67-45-60(35-33-48(67)2)71-51(5)22-17-23-52(71)6/h16-23,28-46,53-54H,10-15,24-27H2,1-9H3
InChIKeyDZYKSEXEOOPNMK-UHFFFAOYSA-N
MW993.44 g/mol
LogP22.10
Rot. Bonds10

About 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine (PubChem CID 129062920) has the molecular formula C74H76N2 and a molecular weight of 993.44 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
PubChem CID129062920
Molecular FormulaC74H76N2
Molecular Weight993.44 g/mol
Exact Mass992.60
IUPAC Name7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
SMILESCc1ccc(-c2c(C)cccc2C)cc1N(c1cccc(C2CCCCC2)c1)c1cc(N(c2cccc(C3CCCCC3)c2)c2cc(-c3c(C)cccc3C)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C74H76N2/c1-47-32-34-59(70-49(3)20-16-21-50(70)4)44-66(47)75(62-30-18-28-55(42-62)53-24-12-10-13-25-53)68-46-69(65-39-37-58-41-61(74(7,8)9)40-57-36-38-64(68)73(65)72(57)58)76(63-31-19-29-56(43-63)54-26-14-11-15-27-54)67-45-60(35-33-48(67)2)71-51(5)22-17-23-52(71)6/h16-23,28-46,53-54H,10-15,24-27H2,1-9H3
InChIKeyDZYKSEXEOOPNMK-UHFFFAOYSA-N
XLogP22.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.44
LogP ≤ 522.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine (CID 129062920) is 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine is Cc1ccc(-c2c(C)cccc2C)cc1N(c1cccc(C2CCCCC2)c1)c1cc(N(c2cccc(C3CCCCC3)c2)c2cc(-c3c(C)cccc3C)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine?
The InChIKey is DZYKSEXEOOPNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N2/c1-47-32-34-59(70-49(3)20-16-21-50(70)4)44-66(47)75(62-30-18-28-55(42-62)53-24-12-10-13-25-53)68-46-69(65-39-37-58-41-61(74(7,8)9)40-57-36-38-64(68)73(65)72(57)58)76(63-31-19-29-56(43-63)54-26-14-11-15-27-54)67-45-60(35-33-48(67)2)71-51(5)22-17-23-52(71)6/h16-23,28-46,53-54H,10-15,24-27H2,1-9H3.
What are the key properties of 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine has a molecular weight of 993.44 g/mol, XLogP of 22.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine is sourced from PubChem (CID 129062920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).