24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

C35H20N4S — CID 164836810

IUPAC24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5ccncc5c5sc6ccccc6c5c43)c3ccccc3n2)cc1
InChIInChI=1S/C35H20N4S/c1-2-10-21(11-3-1)34-37-27-15-7-4-12-23(27)35(38-34)39-28-16-8-5-13-24(28)30-22-18-19-36-20-26(22)33-31(32(30)39)25-14-6-9-17-29(25)40-33/h1-20H
InChIKeyAHLWMDMRLHLBRJ-UHFFFAOYSA-N
MW528.64 g/mol
LogP9.31
Rot. Bonds2

About 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (PubChem CID 164836810) has the molecular formula C35H20N4S and a molecular weight of 528.64 g/mol. Its IUPAC name is 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.

Molecular Properties

Compound Name24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
PubChem CID164836810
Molecular FormulaC35H20N4S
Molecular Weight528.64 g/mol
Exact Mass528.14
IUPAC Name24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5ccncc5c5sc6ccccc6c5c43)c3ccccc3n2)cc1
InChIInChI=1S/C35H20N4S/c1-2-10-21(11-3-1)34-37-27-15-7-4-12-23(27)35(38-34)39-28-16-8-5-13-24(28)30-22-18-19-36-20-26(22)33-31(32(30)39)25-14-6-9-17-29(25)40-33/h1-20H
InChIKeyAHLWMDMRLHLBRJ-UHFFFAOYSA-N
XLogP9.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene with MolForge

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Related Compounds

12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359133
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-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 118635110
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;hydride
CID 161034662
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
24-(5-phenylpyrimidin-2-yl)-9-thia-24-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 122466021
24-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-24-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 122548767
3-(4-phenylquinazolin-2-yl)-24-thia-3,7-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 134361451
2-phenyl-4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 137421846
2-phenyl-4-(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-undecaen-9-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130222706
24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 164836819
10-phenyl-3-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-2-yl]phenoxazine
CID 146369098
2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377

Frequently Asked Questions

What is the IUPAC name of 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?
The IUPAC name of 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (CID 164836810) is 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.
What is the SMILES notation for 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?
The canonical SMILES for 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5ccncc5c5sc6ccccc6c5c43)c3ccccc3n2)cc1.
What is the InChIKey of 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?
The InChIKey is AHLWMDMRLHLBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4S/c1-2-10-21(11-3-1)34-37-27-15-7-4-12-23(27)35(38-34)39-28-16-8-5-13-24(28)30-22-18-19-36-20-26(22)33-31(32(30)39)25-14-6-9-17-29(25)40-33/h1-20H.
What are the key properties of 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?
24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene has a molecular weight of 528.64 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 164836810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).