6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene

C48H41N3 — CID 140756513

IUPAC6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene
SMILESCC(C)(C)c1nc2c(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cccc2c2nc3cc4c(cc3n12)C1CCC4CC1
InChIInChI=1S/C48H41N3/c1-48(2,3)47-50-45-39(18-11-19-40(45)46-49-43-28-41-32-20-22-33(23-21-32)42(41)29-44(43)51(46)47)35-17-10-16-34(24-35)38-26-36(30-12-6-4-7-13-30)25-37(27-38)31-14-8-5-9-15-31/h4-19,24-29,32-33H,20-23H2,1-3H3
InChIKeyFZLQVJGECQQHNW-UHFFFAOYSA-N
MW659.88 g/mol
LogP12.76
Rot. Bonds4

About 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene

6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene (PubChem CID 140756513) has the molecular formula C48H41N3 and a molecular weight of 659.88 g/mol. Its IUPAC name is 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene.

Molecular Properties

Compound Name6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene
PubChem CID140756513
Molecular FormulaC48H41N3
Molecular Weight659.88 g/mol
Exact Mass659.33
IUPAC Name6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene
SMILESCC(C)(C)c1nc2c(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cccc2c2nc3cc4c(cc3n12)C1CCC4CC1
InChIInChI=1S/C48H41N3/c1-48(2,3)47-50-45-39(18-11-19-40(45)46-49-43-28-41-32-20-22-33(23-21-32)42(41)29-44(43)51(46)47)35-17-10-16-34(24-35)38-26-36(30-12-6-4-7-13-30)25-37(27-38)31-14-8-5-9-15-31/h4-19,24-29,32-33H,20-23H2,1-3H3
InChIKeyFZLQVJGECQQHNW-UHFFFAOYSA-N
XLogP12.76
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene with MolForge

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Related Compounds

10-[2-[3,5-bis[2-(6-tert-butylbenzimidazolo[1,2-c]quinazolin-10-yl)phenyl]phenyl]phenyl]-6-tert-butylbenzimidazolo[1,2-c]quinazoline
CID 134191334
17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 158516988
20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]-5-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
CID 166806204
10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 158424097
6,9,14-tritert-butyl-8,10,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaene
CID 140607275
butane;6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazoline;ethane
CID 144768129
10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene
CID 160577211
6-[3-[3,5-bis[3-(benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]phenyl]phenyl]benzimidazolo[1,2-c]quinazoline
CID 58894944
2-[1-[3-(2-tert-butyl-1-phenylbenzimidazol-4-yl)phenyl]pyrazol-3-yl]phenol
CID 168721290
butane;6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;ethene
CID 145369484
6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene
CID 118372375
6-(3,5-diphenylphenyl)benzimidazolo[1,2-c]quinazoline
CID 70652103

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene?
The IUPAC name of 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene (CID 140756513) is 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene.
What is the SMILES notation for 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene?
The canonical SMILES for 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene is CC(C)(C)c1nc2c(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cccc2c2nc3cc4c(cc3n12)C1CCC4CC1.
What is the InChIKey of 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene?
The InChIKey is FZLQVJGECQQHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N3/c1-48(2,3)47-50-45-39(18-11-19-40(45)46-49-43-28-41-32-20-22-33(23-21-32)42(41)29-44(43)51(46)47)35-17-10-16-34(24-35)38-26-36(30-12-6-4-7-13-30)25-37(27-38)31-14-8-5-9-15-31/h4-19,24-29,32-33H,20-23H2,1-3H3.
What are the key properties of 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene?
6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene has a molecular weight of 659.88 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene is sourced from PubChem (CID 140756513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).