18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene

C43H24N4S2 — CID 138640089

IUPAC18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6c7cccnc7sc6c54)cc3)nc3ccccc23)cc1
InChIInChI=1S/C43H24N4S2/c1-2-11-25(12-3-1)38-28-13-4-7-17-32(28)45-42(46-38)26-20-22-27(23-21-26)47-33-18-8-5-14-29(33)37-39(47)41-36(31-16-10-24-44-43(31)49-41)35-30-15-6-9-19-34(30)48-40(35)37/h1-24H
InChIKeyXHIFYUAOMYNKMO-UHFFFAOYSA-N
MW660.83 g/mol
LogP12.19
Rot. Bonds3

About 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene

18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene (PubChem CID 138640089) has the molecular formula C43H24N4S2 and a molecular weight of 660.83 g/mol. Its IUPAC name is 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene.

Molecular Properties

Compound Name18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
PubChem CID138640089
Molecular FormulaC43H24N4S2
Molecular Weight660.83 g/mol
Exact Mass660.14
IUPAC Name18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6c7cccnc7sc6c54)cc3)nc3ccccc23)cc1
InChIInChI=1S/C43H24N4S2/c1-2-11-25(12-3-1)38-28-13-4-7-17-32(28)45-42(46-38)26-20-22-27(23-21-26)47-33-18-8-5-14-29(33)37-39(47)41-36(31-16-10-24-44-43(31)49-41)35-30-15-6-9-19-34(30)48-40(35)37/h1-24H
InChIKeyXHIFYUAOMYNKMO-UHFFFAOYSA-N
XLogP12.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.83
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene with MolForge

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Related Compounds

18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138639265
18-[4-(4-phenylphenyl)quinazolin-2-yl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
CID 138640088
27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138639448
21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640606
9-[4-(4-phenylphenyl)quinazolin-2-yl]-18,21-dithia-9,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 138639881
18-(4-phenylquinazolin-2-yl)-9,27-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 138640060
21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634946
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634947
14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
CID 170063583
5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
CID 154991132
24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361533
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-[4-[4-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-2-yl]phenyl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 159074766

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene?
The IUPAC name of 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene (CID 138640089) is 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene.
What is the SMILES notation for 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene?
The canonical SMILES for 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6c7cccnc7sc6c54)cc3)nc3ccccc23)cc1.
What is the InChIKey of 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene?
The InChIKey is XHIFYUAOMYNKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N4S2/c1-2-11-25(12-3-1)38-28-13-4-7-17-32(28)45-42(46-38)26-20-22-27(23-21-26)47-33-18-8-5-14-29(33)37-39(47)41-36(31-16-10-24-44-43(31)49-41)35-30-15-6-9-19-34(30)48-40(35)37/h1-24H.
What are the key properties of 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene?
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene has a molecular weight of 660.83 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene is sourced from PubChem (CID 138640089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).