12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene

C35H21N5O — CID 146652406

IUPAC12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2nc2n1c1cccc3c1n2c1nc2cc4c(cc2n31)oc1ccccc14
InChIInChI=1S/C35H21N5O/c1-35(2)21-10-5-3-9-19(21)30-22(35)14-15-24-31(30)37-34-38(24)25-11-7-12-26-32(25)40(34)33-36-23-16-20-18-8-4-6-13-28(18)41-29(20)17-27(23)39(26)33/h3-17H,1-2H3
InChIKeyKYOHYWDEXOZHLH-UHFFFAOYSA-N
MW527.59 g/mol
LogP8.34
Rot. Bonds

About 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene

12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene (PubChem CID 146652406) has the molecular formula C35H21N5O and a molecular weight of 527.59 g/mol. Its IUPAC name is 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene.

Molecular Properties

Compound Name12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene
PubChem CID146652406
Molecular FormulaC35H21N5O
Molecular Weight527.59 g/mol
Exact Mass527.17
IUPAC Name12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2nc2n1c1cccc3c1n2c1nc2cc4c(cc2n31)oc1ccccc14
InChIInChI=1S/C35H21N5O/c1-35(2)21-10-5-3-9-19(21)30-22(35)14-15-24-31(30)37-34-38(24)25-11-7-12-26-32(25)40(34)33-36-23-16-20-18-8-4-6-13-28(18)41-29(20)17-27(23)39(26)33/h3-17H,1-2H3
InChIKeyKYOHYWDEXOZHLH-UHFFFAOYSA-N
XLogP8.34
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene with MolForge

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Related Compounds

25,25-dimethyl-1,3,14,20,34-pentazadecacyclo[17.16.1.02,14.04,13.06,11.015,36.020,35.021,33.024,32.026,31]hexatriaconta-2,4,6,8,10,12,15,17,19(36),21(33),22,24(32),26,28,30,34-hexadecaene
CID 146651882
12,12,32,32-tetramethyl-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.025,33.026,31]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25(33),26,28,30,34,37-heptadecaene
CID 146652535
34,34-dimethyl-6-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.07,12.018,39.023,38.024,36.027,35.028,33]nonatriaconta-2,4(16),5(13),7,9,11,14,18(39),19,21,24(36),25,27(35),28,30,32,37-heptadecaene;7,7,26,26-tetramethyl-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.06,14.08,13.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5,8,10,12,14,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene;12,12,26,26-tetramethyl-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene;13,13,26,26-tetramethyl-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.06,14.07,12.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5,7,9,11,14,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene;14,14,26,26-tetramethyl-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.07,15.08,13.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5,7(15),8,10,12,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene;14,14,32,32-tetramethyl-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.07,15.08,13.018,39.023,38.024,36.025,33.026,31]nonatriaconta-2,4(16),5,7(15),8,10,12,18,20,22(39),24(36),25(33),26,28,30,34,37-heptadecaene
CID 160951708
7,7,32,32-tetramethyl-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.06,14.08,13.018,39.023,38.024,36.025,33.026,31]nonatriaconta-2,4(16),5,8,10,12,14,18(39),19,21,24(36),25(33),26,28,30,34,37-heptadecaene
CID 146652531
13-(9,9-dimethylfluoren-4-yl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4,6,8,11,13,15(25),17,19,21,23-undecaene
CID 146652303
7,26-dioxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.06,14.08,13.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5,8,10,12,14,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene
CID 146652530
29,29-dimethyl-11-oxa-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.023,28]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20,22(30),23,25,27,31-pentadecaene
CID 146375845
12-dibenzofuran-3-yl-7,7-dimethylindeno[1,2-a]carbazole
CID 118502345
14-(9,9-dimethylfluoren-3-yl)-26-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20,22,24,27-tetradecaene
CID 129092449
28,28-dimethyl-16-oxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.021,29.022,27]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21(29),22,24,26,30-pentadecaene
CID 146376463
3-[10-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)anthracen-9-yl]dibenzofuran
CID 122426220
11-[4-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazin-2-yl]-26,26-dimethyl-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 169058057

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene?
The IUPAC name of 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene (CID 146652406) is 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene.
What is the SMILES notation for 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene?
The canonical SMILES for 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene is CC1(C)c2ccccc2-c2c1ccc1c2nc2n1c1cccc3c1n2c1nc2cc4c(cc2n31)oc1ccccc14.
What is the InChIKey of 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene?
The InChIKey is KYOHYWDEXOZHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5O/c1-35(2)21-10-5-3-9-19(21)30-22(35)14-15-24-31(30)37-34-38(24)25-11-7-12-26-32(25)40(34)33-36-23-16-20-18-8-4-6-13-28(18)41-29(20)17-27(23)39(26)33/h3-17H,1-2H3.
What are the key properties of 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene?
12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene has a molecular weight of 527.59 g/mol, XLogP of 8.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-27-oxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.05,13.06,11.018,39.023,38.024,36.026,34.028,33]nonatriaconta-2,4(16),5(13),6,8,10,14,18(39),19,21,24(36),25,28,30,32,34,37-heptadecaene is sourced from PubChem (CID 146652406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).