9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C58H48N2 — CID 170900903

IUPAC9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)[nH]c2cc3c(cc24)[nH]c2cc4cc(-c5ccc(C(C)(C)C)cc5-c5ccccc5)ccc4cc23)c(-c2ccccc2)c1
InChIInChI=1S/C58H48N2/c1-57(2,3)43-21-23-45(47(31-43)35-13-9-7-10-14-35)39-19-17-37-27-49-51-33-56-52(34-55(51)59-53(49)29-41(37)25-39)50-28-38-18-20-40(26-42(38)30-54(50)60-56)46-24-22-44(58(4,5)6)32-48(46)36-15-11-8-12-16-36/h7-34,59-60H,1-6H3
InChIKeyAZGBZDXSHZXOSQ-UHFFFAOYSA-N
MW773.04 g/mol
LogP16.52
Rot. Bonds4

About 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 170900903) has the molecular formula C58H48N2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID170900903
Molecular FormulaC58H48N2
Molecular Weight773.04 g/mol
Exact Mass772.38
IUPAC Name9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)[nH]c2cc3c(cc24)[nH]c2cc4cc(-c5ccc(C(C)(C)C)cc5-c5ccccc5)ccc4cc23)c(-c2ccccc2)c1
InChIInChI=1S/C58H48N2/c1-57(2,3)43-21-23-45(47(31-43)35-13-9-7-10-14-35)39-19-17-37-27-49-51-33-56-52(34-55(51)59-53(49)29-41(37)25-39)50-28-38-18-20-40(26-42(38)30-54(50)60-56)46-24-22-44(58(4,5)6)32-48(46)36-15-11-8-12-16-36/h7-34,59-60H,1-6H3
InChIKeyAZGBZDXSHZXOSQ-UHFFFAOYSA-N
XLogP16.52
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.04
LogP ≤ 516.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 170900903) is 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is CC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)[nH]c2cc3c(cc24)[nH]c2cc4cc(-c5ccc(C(C)(C)C)cc5-c5ccccc5)ccc4cc23)c(-c2ccccc2)c1.
What is the InChIKey of 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is AZGBZDXSHZXOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2/c1-57(2,3)43-21-23-45(47(31-43)35-13-9-7-10-14-35)39-19-17-37-27-49-51-33-56-52(34-55(51)59-53(49)29-41(37)25-39)50-28-38-18-20-40(26-42(38)30-54(50)60-56)46-24-22-44(58(4,5)6)32-48(46)36-15-11-8-12-16-36/h7-34,59-60H,1-6H3.
What are the key properties of 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 773.04 g/mol, XLogP of 16.52, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(4-tert-butyl-2-phenylphenyl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 170900903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).