5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C43H27N3OS — CID 168787330

IUPAC5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
SMILESCC1(C)c2cc(-c3nc(-c4cccc5c4sc4ccccc45)c4ccccc4n3)ccc2-n2c3oc4ccccc4c3c3cccc1c32
InChIInChI=1S/C43H27N3OS/c1-43(2)31-17-10-15-29-37-28-13-4-7-19-35(28)47-42(37)46(39(29)31)34-22-21-24(23-32(34)43)41-44-33-18-6-3-12-27(33)38(45-41)30-16-9-14-26-25-11-5-8-20-36(25)48-40(26)30/h3-23H,1-2H3
InChIKeyPIRYLNKBADQRTL-UHFFFAOYSA-N
MW633.78 g/mol
LogP11.81
Rot. Bonds2

About 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 168787330) has the molecular formula C43H27N3OS and a molecular weight of 633.78 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

Compound Name5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
PubChem CID168787330
Molecular FormulaC43H27N3OS
Molecular Weight633.78 g/mol
Exact Mass633.19
IUPAC Name5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
SMILESCC1(C)c2cc(-c3nc(-c4cccc5c4sc4ccccc45)c4ccccc4n3)ccc2-n2c3oc4ccccc4c3c3cccc1c32
InChIInChI=1S/C43H27N3OS/c1-43(2)31-17-10-15-29-37-28-13-4-7-19-35(28)47-42(37)46(39(29)31)34-22-21-24(23-32(34)43)41-44-33-18-6-3-12-27(33)38(45-41)30-16-9-14-26-25-11-5-8-20-36(25)48-40(26)30/h3-23H,1-2H3
InChIKeyPIRYLNKBADQRTL-UHFFFAOYSA-N
XLogP11.81
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene with MolForge

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Related Compounds

5-(2-dibenzofuran-4-ylquinazolin-4-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787350
5-[2-(3-carbazol-9-ylphenyl)quinazolin-4-yl]-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787420
8,8-dimethyl-5-(4-naphthalen-1-ylquinazolin-2-yl)-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787486
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787477
8,8-dimethyl-5-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787510
8,8-dimethyl-5-[4-(3-phenylphenyl)quinazolin-2-yl]-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787504
4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline
CID 164721676
5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787506
8,8-dimethyl-5-[2-(9-phenylcarbazol-3-yl)quinazolin-4-yl]-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787495
8,8-dimethyl-5-[3-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-15-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787331
2-dibenzothiophen-4-yl-4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602523
8,8-dimethyl-5-[2-(9-phenylcarbazol-3-yl)quinazolin-4-yl]-15-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787466

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The IUPAC name of 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 168787330) is 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.
What is the SMILES notation for 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The canonical SMILES for 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is CC1(C)c2cc(-c3nc(-c4cccc5c4sc4ccccc45)c4ccccc4n3)ccc2-n2c3oc4ccccc4c3c3cccc1c32.
What is the InChIKey of 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The InChIKey is PIRYLNKBADQRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3OS/c1-43(2)31-17-10-15-29-37-28-13-4-7-19-35(28)47-42(37)46(39(29)31)34-22-21-24(23-32(34)43)41-44-33-18-6-3-12-27(33)38(45-41)30-16-9-14-26-25-11-5-8-20-36(25)48-40(26)30/h3-23H,1-2H3.
What are the key properties of 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 633.78 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 168787330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).