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

C52H29N3OS — CID 131980240

IUPAC28-[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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7oc6c54)c4sc5ccccc5c34)nc3ccccc23)cc1
InChIInChI=1S/C52H29N3OS/c1-2-15-31(16-3-1)47-35-20-8-11-23-40(35)53-52(54-47)39-28-29-41(51-46(39)37-22-10-13-25-43(37)57-51)55-48-32-17-5-4-14-30(32)26-27-38(48)44-33-18-6-7-19-34(33)45-36-21-9-12-24-42(36)56-50(45)49(44)55/h1-29H
InChIKeyWSUJMTVGJHOXKN-UHFFFAOYSA-N
MW743.89 g/mol
LogP14.63
Rot. Bonds3

About 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

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 (PubChem CID 131980240) has the molecular formula C52H29N3OS and a molecular weight of 743.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28-[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
PubChem CID131980240
Molecular FormulaC52H29N3OS
Molecular Weight743.89 g/mol
Exact Mass743.20
IUPAC Name28-[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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7oc6c54)c4sc5ccccc5c34)nc3ccccc23)cc1
InChIInChI=1S/C52H29N3OS/c1-2-15-31(16-3-1)47-35-20-8-11-23-40(35)53-52(54-47)39-28-29-41(51-46(39)37-22-10-13-25-43(37)57-51)55-48-32-17-5-4-14-30(32)26-27-38(48)44-33-18-6-7-19-34(33)45-36-21-9-12-24-42(36)56-50(45)49(44)55/h1-29H
InChIKeyWSUJMTVGJHOXKN-UHFFFAOYSA-N
XLogP14.63
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.89
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
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
4-phenyl-2-(3-thia-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-tridecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 131980171
28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-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;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-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;28-[4-(4-phenylquinazolin-2-yl)phenyl]-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 158913681
2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline
CID 164998343
2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501389
11-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-naphthalen-1-ylbenzo[a]carbazole
CID 164847734
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
2-(4-naphtho[1,2-b][1]benzothiol-6-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 163886647
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-7-phenylbenzo[a]carbazole
CID 164847928
2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-4-(4-phenylphenyl)quinazoline
CID 171051285
4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline
CID 154595766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7oc6c54)c4sc5ccccc5c34)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is WSUJMTVGJHOXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3OS/c1-2-15-31(16-3-1)47-35-20-8-11-23-40(35)53-52(54-47)39-28-29-41(51-46(39)37-22-10-13-25-43(37)57-51)55-48-32-17-5-4-14-30(32)26-27-38(48)44-33-18-6-7-19-34(33)45-36-21-9-12-24-42(36)56-50(45)49(44)55/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 743.89 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131980240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).