18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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

C48H27N3OS — CID 145055614

IUPAC18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6c7ccccc7oc6c54)c4ccccc34)nc3ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-14-28(15-3-1)44-32-18-6-10-22-36(32)49-48(50-44)31-26-27-38(30-17-5-4-16-29(30)31)51-37-23-11-7-19-33(37)43-45(51)46-41(34-20-8-12-24-39(34)52-46)42-35-21-9-13-25-40(35)53-47(42)43/h1-27H
InChIKeyABRJISFSQSUJSJ-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.48
Rot. Bonds3

About 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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

18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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 (PubChem CID 145055614) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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.

Molecular Properties

Compound Name18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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
PubChem CID145055614
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6c7ccccc7oc6c54)c4ccccc34)nc3ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-14-28(15-3-1)44-32-18-6-10-22-36(32)49-48(50-44)31-26-27-38(30-17-5-4-16-29(30)31)51-37-23-11-7-19-33(37)43-45(51)46-41(34-20-8-12-24-39(34)52-46)42-35-21-9-13-25-40(35)53-47(42)43/h1-27H
InChIKeyABRJISFSQSUJSJ-UHFFFAOYSA-N
XLogP13.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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 with MolForge

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Related Compounds

3-phenyl-28-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 160719797
28-[1-(4-phenylquinazolin-2-yl)dibenzothiophen-4-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131980240
21-[3-(4-phenylquinazolin-2-yl)phenyl]-9-oxa-18-thia-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 118635146
18-[4-(5-ethyl-2,6-diphenylpyrimidin-4-yl)phenyl]-21-oxa-9-thia-18-azaheptacyclo[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 163439792
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-27-phenyl-9-thia-18,27-diazaheptacyclo[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 155159961
21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-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-dodecaene
CID 154993408
21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-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 118634893
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610226
18-(4-phenylquinazolin-2-yl)-12-[18-(4-phenylquinazolin-2-yl)-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(24),20,22-undecaen-21-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
CID 126496214
9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-oxa-9,21-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-dodecaene
CID 118634640
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-phenylquinazolin-2-yl)phenyl]-21-phenyl-9-oxa-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-dodecaene
CID 154993415
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-oxa-9-thia-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 118635318

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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?
The IUPAC name of 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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 145055614) is 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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.
What is the SMILES notation for 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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?
The canonical SMILES for 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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 is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6c7ccccc7oc6c54)c4ccccc34)nc3ccccc23)cc1.
What is the InChIKey of 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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?
The InChIKey is ABRJISFSQSUJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-14-28(15-3-1)44-32-18-6-10-22-36(32)49-48(50-44)31-26-27-38(30-17-5-4-16-29(30)31)51-37-23-11-7-19-33(37)43-45(51)46-41(34-20-8-12-24-39(34)52-46)42-35-21-9-13-25-40(35)53-47(42)43/h1-27H.
What are the key properties of 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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?
18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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 has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-21-oxa-9-thia-18-azaheptacyclo[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 is sourced from PubChem (CID 145055614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).