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

C42H23N5S2 — CID 138639448

IUPAC27-[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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6sc7ncncc7c6c54)cc3)nc3ccccc23)cc1
InChIInChI=1S/C42H23N5S2/c1-2-10-24(11-3-1)37-27-12-4-7-15-31(27)45-41(46-37)25-18-20-26(21-19-25)47-32-16-8-5-13-28(32)34-38(47)35-30-22-43-23-44-42(30)49-40(35)36-29-14-6-9-17-33(29)48-39(34)36/h1-23H
InChIKeyVDXIMQJBOJHGEU-UHFFFAOYSA-N
MW661.82 g/mol
LogP11.59
Rot. Bonds3

About 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

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 (PubChem CID 138639448) has the molecular formula C42H23N5S2 and a molecular weight of 661.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name27-[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
PubChem CID138639448
Molecular FormulaC42H23N5S2
Molecular Weight661.82 g/mol
Exact Mass661.14
IUPAC Name27-[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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6sc7ncncc7c6c54)cc3)nc3ccccc23)cc1
InChIInChI=1S/C42H23N5S2/c1-2-10-24(11-3-1)37-27-12-4-7-15-31(27)45-41(46-37)25-18-20-26(21-19-25)47-32-16-8-5-13-28(32)34-38(47)35-30-22-43-23-44-42(30)49-40(35)36-29-14-6-9-17-33(29)48-39(34)36/h1-23H
InChIKeyVDXIMQJBOJHGEU-UHFFFAOYSA-N
XLogP11.59
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[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 138640633
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-dithia-5,7,18-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 138639846
27-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-9-thia-5,7,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138639338
27-(3,5-diphenylphenyl)-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;27-(4-phenylphenyl)-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;27-triphenylen-2-yl-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 158968438
9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-tetrazaheptacyclo[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 138639810
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6sc7ncncc7c6c54)cc3)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is VDXIMQJBOJHGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N5S2/c1-2-10-24(11-3-1)37-27-12-4-7-15-31(27)45-41(46-37)25-18-20-26(21-19-25)47-32-16-8-5-13-28(32)34-38(47)35-30-22-43-23-44-42(30)49-40(35)36-29-14-6-9-17-33(29)48-39(34)36/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 661.82 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138639448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).