18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene

C40H23N3S — CID 134224646

IUPAC18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
SMILESc1ccc(-c2nc(-n3c4cc5sc6c7ccccc7ccc6c5cc4c4ccc5ccccc5c43)nc3ccccc23)cc1
InChIInChI=1S/C40H23N3S/c1-2-12-26(13-3-1)37-31-16-8-9-17-34(31)41-40(42-37)43-35-23-36-33(30-21-19-25-11-5-7-15-28(25)39(30)44-36)22-32(35)29-20-18-24-10-4-6-14-27(24)38(29)43/h1-23H
InChIKeyRNNAODKCKRFXGS-UHFFFAOYSA-N
MW577.71 g/mol
LogP11.07
Rot. Bonds2

About 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene

18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene (PubChem CID 134224646) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
PubChem CID134224646
Molecular FormulaC40H23N3S
Molecular Weight577.71 g/mol
Exact Mass577.16
IUPAC Name18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
SMILESc1ccc(-c2nc(-n3c4cc5sc6c7ccccc7ccc6c5cc4c4ccc5ccccc5c43)nc3ccccc23)cc1
InChIInChI=1S/C40H23N3S/c1-2-12-26(13-3-1)37-31-16-8-9-17-34(31)41-40(42-37)43-35-23-36-33(30-21-19-25-11-5-7-15-28(25)39(30)44-36)22-32(35)29-20-18-24-10-4-6-14-27(24)38(29)43/h1-23H
InChIKeyRNNAODKCKRFXGS-UHFFFAOYSA-N
XLogP11.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene?
The IUPAC name of 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene (CID 134224646) is 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene?
The canonical SMILES for 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene is c1ccc(-c2nc(-n3c4cc5sc6c7ccccc7ccc6c5cc4c4ccc5ccccc5c43)nc3ccccc23)cc1.
What is the InChIKey of 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene?
The InChIKey is RNNAODKCKRFXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S/c1-2-12-26(13-3-1)37-31-16-8-9-17-34(31)41-40(42-37)43-35-23-36-33(30-21-19-25-11-5-7-15-28(25)39(30)44-36)22-32(35)29-20-18-24-10-4-6-14-27(24)38(29)43/h1-23H.
What are the key properties of 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene?
18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene has a molecular weight of 577.71 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-phenylquinazolin-2-yl)-14-thia-18-azaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 134224646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).