3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C43H29N3O — CID 118602273

IUPAC3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2c1oc1c2ccc2c3ccccc3n(-c3ccc4nc(-c5ccccc5)nc(-c5ccccc5)c4c3)c21
InChIInChI=1S/C43H29N3O/c1-43(2)34-19-11-9-18-31(34)37-32-23-22-30-29-17-10-12-20-36(29)46(39(30)40(32)47-41(37)43)28-21-24-35-33(25-28)38(26-13-5-3-6-14-26)45-42(44-35)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyNCYKTEJMLTYOQJ-UHFFFAOYSA-N
MW603.73 g/mol
LogP11.11
Rot. Bonds3

About 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 118602273) has the molecular formula C43H29N3O and a molecular weight of 603.73 g/mol. Its IUPAC name is 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

Compound Name3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
PubChem CID118602273
Molecular FormulaC43H29N3O
Molecular Weight603.73 g/mol
Exact Mass603.23
IUPAC Name3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2c1oc1c2ccc2c3ccccc3n(-c3ccc4nc(-c5ccccc5)nc(-c5ccccc5)c4c3)c21
InChIInChI=1S/C43H29N3O/c1-43(2)34-19-11-9-18-31(34)37-32-23-22-30-29-17-10-12-20-36(29)46(39(30)40(32)47-41(37)43)28-21-24-35-33(25-28)38(26-13-5-3-6-14-26)45-42(44-35)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyNCYKTEJMLTYOQJ-UHFFFAOYSA-N
XLogP11.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene with MolForge

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Related Compounds

12-[3-[2,4-bis[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]quinazolin-6-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630713
11-[3-[2,6-bis[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-[2,4-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-6-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-[4,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-2-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 160929846
12-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 130334084
21-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,18-dimethyl-9-phenyl-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;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-9-phenyl-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;21-(2,4-diphenylquinazolin-6-yl)-18,18-dimethyl-9-phenyl-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;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-9-phenyl-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 158288535
21,21-dimethyl-3-quinazolin-4-yl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602300
5,5-dimethyl-27-(4-phenylquinazolin-2-yl)-3-oxa-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602287
11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[2,1-a]carbazole
CID 126628967
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylquinazolin-6-yl]-11-phenylindolo[2,3-a]carbazole
CID 166922707
12-[3-[6-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126631023
18,18-dimethyl-9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-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 118635654
12-[2-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 130334090
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602298

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The IUPAC name of 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 118602273) is 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.
What is the SMILES notation for 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The canonical SMILES for 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is CC1(C)c2ccccc2-c2c1oc1c2ccc2c3ccccc3n(-c3ccc4nc(-c5ccccc5)nc(-c5ccccc5)c4c3)c21.
What is the InChIKey of 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The InChIKey is NCYKTEJMLTYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3O/c1-43(2)34-19-11-9-18-31(34)37-32-23-22-30-29-17-10-12-20-36(29)46(39(30)40(32)47-41(37)43)28-21-24-35-33(25-28)38(26-13-5-3-6-14-26)45-42(44-35)27-15-7-4-8-16-27/h3-25H,1-2H3.
What are the key properties of 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 603.73 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 118602273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).