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

C41H27N3O — CID 118602287

IUPAC5,5-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
SMILESCC1(C)c2ccccc2-c2c1oc1c2ccc2c3c4ccccc4ccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c21
InChIInChI=1S/C41H27N3O/c1-41(2)31-18-10-8-16-27(31)35-30-22-21-29-34-26-15-7-6-12-24(26)20-23-33(34)44(37(29)38(30)45-39(35)41)40-42-32-19-11-9-17-28(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3
InChIKeyAKYTXISJDWCUHQ-UHFFFAOYSA-N
MW577.69 g/mol
LogP10.60
Rot. Bonds2

About 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

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 (PubChem CID 118602287) has the molecular formula C41H27N3O and a molecular weight of 577.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5-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
PubChem CID118602287
Molecular FormulaC41H27N3O
Molecular Weight577.69 g/mol
Exact Mass577.22
IUPAC Name5,5-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
SMILESCC1(C)c2ccccc2-c2c1oc1c2ccc2c3c4ccccc4ccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c21
InChIInChI=1S/C41H27N3O/c1-41(2)31-18-10-8-16-27(31)35-30-22-21-29-34-26-15-7-6-12-24(26)20-23-33(34)44(37(29)38(30)45-39(35)41)40-42-32-19-11-9-17-28(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3
InChIKeyAKYTXISJDWCUHQ-UHFFFAOYSA-N
XLogP10.60
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
8-(7,7-dimethylbenzo[g]fluoren-9-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 142571600
11,11-dimethyl-27-(4-phenylquinazolin-2-yl)-3-oxa-27-azaheptacyclo[14.11.0.02,13.04,12.05,10.017,26.020,25]heptacosa-1(16),2(13),4(12),5,7,9,14,17(26),18,20,22,24-dodecaene
CID 118602137
17,17-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 122464909
3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene
CID 118602146
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
8-dibenzofuran-2-yl-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 142571135
3-(4-phenylquinazolin-2-yl)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 118301095
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
8-(9,9-dimethylfluoren-1-yl)-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570363
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-21-oxa-9-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 118635233
21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1oc1c2ccc2c3c4ccccc4ccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c21.
What is the InChIKey of 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?
The InChIKey is AKYTXISJDWCUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O/c1-41(2)31-18-10-8-16-27(31)35-30-22-21-29-34-26-15-7-6-12-24(26)20-23-33(34)44(37(29)38(30)45-39(35)41)40-42-32-19-11-9-17-28(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 577.69 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118602287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).