1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C68H64N2O2 — CID 129153446

IUPAC1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2cc(C(C)C)c3ccc4c(N(c5ccccc5C)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2c(C(C)(C)C)cccc23)c1
InChIInChI=1S/C68H64N2O2/c1-39(2)52-37-59(69(43-22-15-20-41(5)36-43)57-30-18-25-48-46-23-16-27-54(67(7,8)9)63(46)71-65(48)57)50-34-32-45-53(40(3)4)38-60(51-35-33-44(52)61(50)62(45)51)70(56-29-14-13-21-42(56)6)58-31-19-26-49-47-24-17-28-55(68(10,11)12)64(47)72-66(49)58/h13-40H,1-12H3
InChIKeyJCABUEWAMPHLIT-UHFFFAOYSA-N
MW941.27 g/mol
LogP20.78
Rot. Bonds8

About 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129153446) has the molecular formula C68H64N2O2 and a molecular weight of 941.27 g/mol. Its IUPAC name is 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID129153446
Molecular FormulaC68H64N2O2
Molecular Weight941.27 g/mol
Exact Mass940.50
IUPAC Name1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2cc(C(C)C)c3ccc4c(N(c5ccccc5C)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2c(C(C)(C)C)cccc23)c1
InChIInChI=1S/C68H64N2O2/c1-39(2)52-37-59(69(43-22-15-20-41(5)36-43)57-30-18-25-48-46-23-16-27-54(67(7,8)9)63(46)71-65(48)57)50-34-32-45-53(40(3)4)38-60(51-35-33-44(52)61(50)62(45)51)70(56-29-14-13-21-42(56)6)58-31-19-26-49-47-24-17-28-55(68(10,11)12)64(47)72-66(49)58/h13-40H,1-12H3
InChIKeyJCABUEWAMPHLIT-UHFFFAOYSA-N
XLogP20.78
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.27
LogP ≤ 520.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129153446) is 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cccc(N(c2cc(C(C)C)c3ccc4c(N(c5ccccc5C)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2c(C(C)(C)C)cccc23)c1.
What is the InChIKey of 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is JCABUEWAMPHLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64N2O2/c1-39(2)52-37-59(69(43-22-15-20-41(5)36-43)57-30-18-25-48-46-23-16-27-54(67(7,8)9)63(46)71-65(48)57)50-34-32-45-53(40(3)4)38-60(51-35-33-44(52)61(50)62(45)51)70(56-29-14-13-21-42(56)6)58-31-19-26-49-47-24-17-28-55(68(10,11)12)64(47)72-66(49)58/h13-40H,1-12H3.
What are the key properties of 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 941.27 g/mol, XLogP of 20.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N-(2-methylphenyl)-6-N-(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129153446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).