23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C42H25N3 — CID 164807997

IUPAC23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)c3cccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)c3n2)cc1
InChIInChI=1S/C42H25N3/c1-3-12-27(13-4-1)40-33-21-11-23-36(41(33)44-42(43-40)28-14-5-2-6-15-28)45-34-22-10-20-32-30-18-8-7-17-29(30)31-19-9-16-26-24-25-35(45)39(37(26)31)38(32)34/h1-25H
InChIKeyQIVKDBAQMUUSEU-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.86
Rot. Bonds3

About 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 164807997) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

Compound Name23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
PubChem CID164807997
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)c3cccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)c3n2)cc1
InChIInChI=1S/C42H25N3/c1-3-12-27(13-4-1)40-33-21-11-23-36(41(33)44-42(43-40)28-14-5-2-6-15-28)45-34-22-10-20-32-30-18-8-7-17-29(30)31-19-9-16-26-24-25-35(45)39(37(26)31)38(32)34/h1-25H
InChIKeyQIVKDBAQMUUSEU-UHFFFAOYSA-N
XLogP10.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene with MolForge

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Related Compounds

23-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 139497776
23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158064084
23-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 155151383
CID 174009131
CID 174009131
23-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 163829562
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 146321372
18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene
CID 167285295
23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164776811
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene
CID 162770195
10-[2-[4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-23-[4-[4-[2-[23-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-10-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaene
CID 159223475
23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 163741768
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-17-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene
CID 155772886

Frequently Asked Questions

What is the IUPAC name of 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?
The IUPAC name of 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 164807997) is 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.
What is the SMILES notation for 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?
The canonical SMILES for 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is c1ccc(-c2nc(-c3ccccc3)c3cccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)c3n2)cc1.
What is the InChIKey of 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?
The InChIKey is QIVKDBAQMUUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-3-12-27(13-4-1)40-33-21-11-23-36(41(33)44-42(43-40)28-14-5-2-6-15-28)45-34-22-10-20-32-30-18-8-7-17-29(30)31-19-9-16-26-24-25-35(45)39(37(26)31)38(32)34/h1-25H.
What are the key properties of 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?
23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 571.68 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(2,4-diphenylquinazolin-8-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 164807997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).