6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone

C52H48N2O4 — CID 146535709

IUPAC6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone
SMILESCc1cc(-c2cc(C)c(C(C)(C)C)c3ccccc23)c2ccccc2c1N1C(=O)c2cc3c(cc2C1=O)C1(C)CCC3(C)c2cc3c(cc21)C(=O)N(C(C)(C)C)C3=O
InChIInChI=1S/C52H48N2O4/c1-27-21-33(29-15-11-13-17-31(29)43(27)49(3,4)5)34-22-28(2)44(32-18-14-12-16-30(32)34)53-45(55)35-23-39-40(24-36(35)46(53)56)52(10)20-19-51(39,9)41-25-37-38(26-42(41)52)48(58)54(47(37)57)50(6,7)8/h11-18,21-26H,19-20H2,1-10H3
InChIKeyGHADKOWNPVLJBR-UHFFFAOYSA-N
MW764.97 g/mol
LogP11.49
Rot. Bonds2

About 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone

6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone (PubChem CID 146535709) has the molecular formula C52H48N2O4 and a molecular weight of 764.97 g/mol. Its IUPAC name is 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone.

Molecular Properties

Compound Name6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone
PubChem CID146535709
Molecular FormulaC52H48N2O4
Molecular Weight764.97 g/mol
Exact Mass764.36
IUPAC Name6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone
SMILESCc1cc(-c2cc(C)c(C(C)(C)C)c3ccccc23)c2ccccc2c1N1C(=O)c2cc3c(cc2C1=O)C1(C)CCC3(C)c2cc3c(cc21)C(=O)N(C(C)(C)C)C3=O
InChIInChI=1S/C52H48N2O4/c1-27-21-33(29-15-11-13-17-31(29)43(27)49(3,4)5)34-22-28(2)44(32-18-14-12-16-30(32)34)53-45(55)35-23-39-40(24-36(35)46(53)56)52(10)20-19-51(39,9)41-25-37-38(26-42(41)52)48(58)54(47(37)57)50(6,7)8/h11-18,21-26H,19-20H2,1-10H3
InChIKeyGHADKOWNPVLJBR-UHFFFAOYSA-N
XLogP11.49
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone?
The IUPAC name of 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone (CID 146535709) is 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone.
What is the SMILES notation for 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone?
The canonical SMILES for 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone is Cc1cc(-c2cc(C)c(C(C)(C)C)c3ccccc23)c2ccccc2c1N1C(=O)c2cc3c(cc2C1=O)C1(C)CCC3(C)c2cc3c(cc21)C(=O)N(C(C)(C)C)C3=O.
What is the InChIKey of 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone?
The InChIKey is GHADKOWNPVLJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N2O4/c1-27-21-33(29-15-11-13-17-31(29)43(27)49(3,4)5)34-22-28(2)44(32-18-14-12-16-30(32)34)53-45(55)35-23-39-40(24-36(35)46(53)56)52(10)20-19-51(39,9)41-25-37-38(26-42(41)52)48(58)54(47(37)57)50(6,7)8/h11-18,21-26H,19-20H2,1-10H3.
What are the key properties of 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone?
6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone has a molecular weight of 764.97 g/mol, XLogP of 11.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-16-[4-(4-tert-butyl-3-methylnaphthalen-1-yl)-2-methylnaphthalen-1-yl]-1,11-dimethyl-6,16-diazahexacyclo[9.9.2.02,10.04,8.012,20.014,18]docosa-2(10),3,8,12(20),13,18-hexaene-5,7,15,17-tetrone is sourced from PubChem (CID 146535709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).