3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile

C43H21N5 — CID 134403852

IUPAC3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccc#cc7c(cc43)c56)nc3ccccc23)c1
InChIInChI=1S/C43H21N5/c44-24-25-10-9-12-27(22-25)40-30-15-3-6-17-34(30)45-43(46-40)47-36-19-8-5-16-31(36)38-37(47)23-33-29-14-4-7-18-35(29)48-41-28-13-2-1-11-26(28)20-21-32(41)39(38)42(33)48/h1-3,5-13,15-23H
InChIKeyCGGZYTYZZFCHET-UHFFFAOYSA-N
MW607.68 g/mol
LogP10.17
Rot. Bonds2

About 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile

3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile (PubChem CID 134403852) has the molecular formula C43H21N5 and a molecular weight of 607.68 g/mol. Its IUPAC name is 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile
PubChem CID134403852
Molecular FormulaC43H21N5
Molecular Weight607.68 g/mol
Exact Mass607.18
IUPAC Name3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccc#cc7c(cc43)c56)nc3ccccc23)c1
InChIInChI=1S/C43H21N5/c44-24-25-10-9-12-27(22-25)40-30-15-3-6-17-34(30)45-43(46-40)47-36-19-8-5-16-31(36)38-37(47)23-33-29-14-4-7-18-35(29)48-41-28-13-2-1-11-26(28)20-21-32(41)39(38)42(33)48/h1-3,5-13,15-23H
InChIKeyCGGZYTYZZFCHET-UHFFFAOYSA-N
XLogP10.17
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile with MolForge

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Related Compounds

4-[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinazolin-4-yl]benzonitrile
CID 130260550
3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)quinazolin-4-yl]benzonitrile;23-[4-(4-isocyanophenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-(4-isocyanoquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene;23-[4-(4-phenylphenyl)quinazolin-2-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 160833383
3-[2-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)pyrido[2,3-d]pyrimidin-4-yl]benzonitrile
CID 130266264
13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 138708785
3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)quinazolin-4-yl]benzonitrile
CID 126591186
20-(4-phenylquinazolin-2-yl)-1,20-diazaheptacyclo[13.11.2.02,11.03,8.012,27.019,28.021,26]octacosa-2(11),3,5,7,9,12(27),13,15(28),16,18,21,23,25-tridecaene
CID 170381294
23-(4-naphthalen-2-ylquinazolin-2-yl)-4,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaene
CID 130259787
9-quinazolin-2-yl-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130259833
3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)quinazolin-4-yl]benzonitrile;9-(9-phenylpyrido[3,4-b]indol-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(5-pyrido[3,4-b]indol-9-yl-2-pyridinyl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 157171158
14-(3,5-diphenylphenyl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165926
5-(4-phenylquinazolin-2-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
CID 142290372
22-[4-(3-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597929

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile (CID 134403852) is 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile is N#Cc1cccc(-c2nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6n6c7ccc#cc7c(cc43)c56)nc3ccccc23)c1.
What is the InChIKey of 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile?
The InChIKey is CGGZYTYZZFCHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21N5/c44-24-25-10-9-12-27(22-25)40-30-15-3-6-17-34(30)45-43(46-40)47-36-19-8-5-16-31(36)38-37(47)23-33-29-14-4-7-18-35(29)48-41-28-13-2-1-11-26(28)20-21-32(41)39(38)42(33)48/h1-3,5-13,15-23H.
What are the key properties of 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile?
3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile has a molecular weight of 607.68 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13(18),16,20(29),21,23,25,27-tridecaen-14-yn-9-yl)quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 134403852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).