(4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine

C62H58N4 — CID 136601158

IUPAC(4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine
SMILESCC1=C(c2ccc3ccc4c(C5=C(C)C/C=C(c6c(C)cccc6C)\N=C(\c6c(C)cccc6C)N5)ccc5ccc2c3c54)N/C(c2c(C)cccc2C)=N\C(c2c(C)cccc2C)=C/C1
InChIInChI=1S/C62H58N4/c1-35-15-11-16-36(2)53(35)51-33-23-43(9)59(65-61(63-51)55-39(5)19-13-20-40(55)6)49-31-27-45-26-30-48-50(32-28-46-25-29-47(49)57(45)58(46)48)60-44(10)24-34-52(54-37(3)17-12-18-38(54)4)64-62(66-60)56-41(7)21-14-22-42(56)8/h11-22,25-34H,23-24H2,1-10H3,(H,63,65)(H,64,66)/b51-33-,52-34-,59-43?,60-44?
InChIKeyTWRHJQPDHWNQSD-GQRXLYBUSA-N
MW859.17 g/mol
LogP15.48
Rot. Bonds6

About (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine

(4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine (PubChem CID 136601158) has the molecular formula C62H58N4 and a molecular weight of 859.17 g/mol. Its IUPAC name is (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine.

Molecular Properties

Compound Name(4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine
PubChem CID136601158
Molecular FormulaC62H58N4
Molecular Weight859.17 g/mol
Exact Mass858.47
IUPAC Name(4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine
SMILESCC1=C(c2ccc3ccc4c(C5=C(C)C/C=C(c6c(C)cccc6C)\N=C(\c6c(C)cccc6C)N5)ccc5ccc2c3c54)N/C(c2c(C)cccc2C)=N\C(c2c(C)cccc2C)=C/C1
InChIInChI=1S/C62H58N4/c1-35-15-11-16-36(2)53(35)51-33-23-43(9)59(65-61(63-51)55-39(5)19-13-20-40(55)6)49-31-27-45-26-30-48-50(32-28-46-25-29-47(49)57(45)58(46)48)60-44(10)24-34-52(54-37(3)17-12-18-38(54)4)64-62(66-60)56-41(7)21-14-22-42(56)8/h11-22,25-34H,23-24H2,1-10H3,(H,63,65)(H,64,66)/b51-33-,52-34-,59-43?,60-44?
InChIKeyTWRHJQPDHWNQSD-GQRXLYBUSA-N
XLogP15.48
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.17
LogP ≤ 515.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine?
The IUPAC name of (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine (CID 136601158) is (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine.
What is the SMILES notation for (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine?
The canonical SMILES for (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine is CC1=C(c2ccc3ccc4c(C5=C(C)C/C=C(c6c(C)cccc6C)\N=C(\c6c(C)cccc6C)N5)ccc5ccc2c3c54)N/C(c2c(C)cccc2C)=N\C(c2c(C)cccc2C)=C/C1.
What is the InChIKey of (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine?
The InChIKey is TWRHJQPDHWNQSD-GQRXLYBUSA-N. The full InChI is InChI=1S/C62H58N4/c1-35-15-11-16-36(2)53(35)51-33-23-43(9)59(65-61(63-51)55-39(5)19-13-20-40(55)6)49-31-27-45-26-30-48-50(32-28-46-25-29-47(49)57(45)58(46)48)60-44(10)24-34-52(54-37(3)17-12-18-38(54)4)64-62(66-60)56-41(7)21-14-22-42(56)8/h11-22,25-34H,23-24H2,1-10H3,(H,63,65)(H,64,66)/b51-33-,52-34-,59-43?,60-44?.
What are the key properties of (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine?
(4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine has a molecular weight of 859.17 g/mol, XLogP of 15.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine is sourced from PubChem (CID 136601158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).