18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene

C41H23N5S — CID 129128143

IUPAC18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
SMILESc1ccc(-c2nc(-n3c4c(ccc5sc6ccccc6c54)c4c3c3ccccc3c3nc5ccccc5n34)nc3ccccc23)cc1
InChIInChI=1S/C41H23N5S/c1-2-12-24(13-3-1)36-27-16-6-8-18-30(27)43-41(44-36)46-37-29(22-23-34-35(37)28-17-7-11-21-33(28)47-34)39-38(46)25-14-4-5-15-26(25)40-42-31-19-9-10-20-32(31)45(39)40/h1-23H
InChIKeyBPOAGZIKXNTDEW-UHFFFAOYSA-N
MW617.74 g/mol
LogP10.72
Rot. Bonds2

About 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene

18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene (PubChem CID 129128143) has the molecular formula C41H23N5S and a molecular weight of 617.74 g/mol. Its IUPAC name is 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene.

Molecular Properties

Compound Name18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
PubChem CID129128143
Molecular FormulaC41H23N5S
Molecular Weight617.74 g/mol
Exact Mass617.17
IUPAC Name18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
SMILESc1ccc(-c2nc(-n3c4c(ccc5sc6ccccc6c54)c4c3c3ccccc3c3nc5ccccc5n34)nc3ccccc23)cc1
InChIInChI=1S/C41H23N5S/c1-2-12-24(13-3-1)36-27-16-6-8-18-30(27)43-41(44-36)46-37-29(22-23-34-35(37)28-17-7-11-21-33(28)47-34)39-38(46)25-14-4-5-15-26(25)40-42-31-19-9-10-20-32(31)45(39)40/h1-23H
InChIKeyBPOAGZIKXNTDEW-UHFFFAOYSA-N
XLogP10.72
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?
The IUPAC name of 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene (CID 129128143) is 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene.
What is the SMILES notation for 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?
The canonical SMILES for 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene is c1ccc(-c2nc(-n3c4c(ccc5sc6ccccc6c54)c4c3c3ccccc3c3nc5ccccc5n34)nc3ccccc23)cc1.
What is the InChIKey of 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?
The InChIKey is BPOAGZIKXNTDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5S/c1-2-12-24(13-3-1)36-27-16-6-8-18-30(27)43-41(44-36)46-37-29(22-23-34-35(37)28-17-7-11-21-33(28)47-34)39-38(46)25-14-4-5-15-26(25)40-42-31-19-9-10-20-32(31)45(39)40/h1-23H.
What are the key properties of 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?
18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene has a molecular weight of 617.74 g/mol, XLogP of 10.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-phenylquinazolin-2-yl)-27-thia-2,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene is sourced from PubChem (CID 129128143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).