16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C57H43N — CID 90381345

IUPAC16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)cc4)c4ccc5c6c(ccc3c46)cc3c4ccccc4n(-c4c(C)cc(C)cc4C)c35)cc2)cc1
InChIInChI=1S/C57H43N/c1-34-10-14-39(15-11-34)41-18-22-43(23-19-41)50-33-51(44-24-20-42(21-25-44)40-16-12-35(2)13-17-40)48-28-29-49-54-45(26-27-47(50)55(48)54)32-52-46-8-6-7-9-53(46)58(57(49)52)56-37(4)30-36(3)31-38(56)5/h6-33H,1-5H3
InChIKeyZIOICKLPIYHVGT-UHFFFAOYSA-N
MW741.98 g/mol
LogP15.89
Rot. Bonds5

About 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 90381345) has the molecular formula C57H43N and a molecular weight of 741.98 g/mol. Its IUPAC name is 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
PubChem CID90381345
Molecular FormulaC57H43N
Molecular Weight741.98 g/mol
Exact Mass741.34
IUPAC Name16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)cc4)c4ccc5c6c(ccc3c46)cc3c4ccccc4n(-c4c(C)cc(C)cc4C)c35)cc2)cc1
InChIInChI=1S/C57H43N/c1-34-10-14-39(15-11-34)41-18-22-43(23-19-41)50-33-51(44-24-20-42(21-25-44)40-16-12-35(2)13-17-40)48-28-29-49-54-45(26-27-47(50)55(48)54)32-52-46-8-6-7-9-53(46)58(57(49)52)56-37(4)30-36(3)31-38(56)5/h6-33H,1-5H3
InChIKeyZIOICKLPIYHVGT-UHFFFAOYSA-N
XLogP15.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.98
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

N,N-bis(2-methylphenyl)-3,18-diphenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-amine;16,18-bis(4-phenylphenyl)-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;16,18-bis(2,4,6-trimethylphenyl)-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 160669784
4-phenyl-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 89341685
9-(6,8-diphenylpyren-1-yl)carbazole
CID 90336849
9-[3-(4-methylcyclohexa-1,3-dien-1-yl)-8-(4-methylphenyl)pyren-1-yl]carbazole
CID 89194693
9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole
CID 139380326
9-[3-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-(8-naphthalen-2-ylpyren-1-yl)phenyl]carbazole;9-[3-(6-phenylpyren-1-yl)phenyl]carbazole
CID 160792996
4-[3-(2,3,4,5,6-pentadeuteriophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline
CID 89341595
4-[3-(2,3,4,5,6-pentadeuteriophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
CID 89341650
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,8-diphenylindolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9-diphenylindolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,10-diphenylindolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,4,6-trimethylphenyl)indolo[3,2-c]carbazole
CID 159481012
[6,8-bis(4-carbazol-9-ylphenyl)pyren-2-yl]-triphenylsilane
CID 149001944
9-[4-(7-tert-butyl-3-phenanthren-9-ylpyren-1-yl)phenyl]carbazole;9-[4-[7-tert-butyl-3-[2-(4-phenylphenyl)phenyl]pyren-1-yl]phenyl]carbazole;9-[4-(7-tert-butyl-3-pyren-2-ylpyren-1-yl)phenyl]carbazole
CID 159637471
4-(3-ethyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline
CID 89341674

Frequently Asked Questions

What is the IUPAC name of 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 90381345) is 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)cc4)c4ccc5c6c(ccc3c46)cc3c4ccccc4n(-c4c(C)cc(C)cc4C)c35)cc2)cc1.
What is the InChIKey of 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The InChIKey is ZIOICKLPIYHVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43N/c1-34-10-14-39(15-11-34)41-18-22-43(23-19-41)50-33-51(44-24-20-42(21-25-44)40-16-12-35(2)13-17-40)48-28-29-49-54-45(26-27-47(50)55(48)54)32-52-46-8-6-7-9-53(46)58(57(49)52)56-37(4)30-36(3)31-38(56)5/h6-33H,1-5H3.
What are the key properties of 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 741.98 g/mol, XLogP of 15.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-bis[4-(4-methylphenyl)phenyl]-3-(2,4,6-trimethylphenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 90381345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).