13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene

C37H24O — CID 147097625

IUPAC13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4ccccc4c4cc5ccccc5cc4c2cc13
InChIInChI=1S/C37H24O/c1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-27-16-22-10-4-3-9-21(22)15-26(27)23-11-5-6-12-24(23)29(28)19-35(31)38-36(32)20-34(30)37/h3-20H,1-2H3
InChIKeyBKAPIALYTPRCCK-UHFFFAOYSA-N
MW484.60 g/mol
LogP10.51
Rot. Bonds

About 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene

13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene (PubChem CID 147097625) has the molecular formula C37H24O and a molecular weight of 484.60 g/mol. Its IUPAC name is 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene.

Molecular Properties

Compound Name13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene
PubChem CID147097625
Molecular FormulaC37H24O
Molecular Weight484.60 g/mol
Exact Mass484.18
IUPAC Name13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4ccccc4c4cc5ccccc5cc4c2cc13
InChIInChI=1S/C37H24O/c1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-27-16-22-10-4-3-9-21(22)15-26(27)23-11-5-6-12-24(23)29(28)19-35(31)38-36(32)20-34(30)37/h3-20H,1-2H3
InChIKeyBKAPIALYTPRCCK-UHFFFAOYSA-N
XLogP10.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene with MolForge

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Related Compounds

13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene
CID 159853392
2-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907338
3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 122426487
7,7-dimethyl-4-phenylfluoreno[2,3-b][1]benzofuran
CID 158538604
7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran
CID 155007965
2-(9,9-dimethylfluoren-3-yl)-4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-6-phenyl-1,3,5-triazine
CID 167689727
3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-9-naphthalen-2-ylcarbazole
CID 140907331
decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.025,30.033,37.019,38]octatriaconta-1(36),2(20),3,5(14),6,8,10,12,15(38),16,18,21,23,25,27,29,31,33(37),34-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.026,31.033,37.019,38]octatriaconta-1,3,5(14),6,8,10,12,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.07,12.023,32.026,31.033,37.019,38]octatriaconta-1,3,5,7,9,11,13,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;26,26-dimethylundecacyclo[20.17.1.14,15.02,20.05,14.07,12.023,35.025,33.027,32.036,40.019,41]hentetraconta-1,3,5,7,9,11,13,15(41),16,18,20,22(40),23,25(33),27,29,31,34,36,38-icosaene
CID 162236128
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
7,7,9-trimethylfluoreno[2,3-b][1]benzofuran
CID 129267055
1-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907201
2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzofuran-3-yl-1,3,5-triazine
CID 163592241

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene?
The IUPAC name of 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene (CID 147097625) is 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene.
What is the SMILES notation for 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene?
The canonical SMILES for 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene is CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc2c4ccccc4c4cc5ccccc5cc4c2cc13.
What is the InChIKey of 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene?
The InChIKey is BKAPIALYTPRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24O/c1-37(2)33-14-8-7-13-25(33)30-18-32-31-17-28-27-16-22-10-4-3-9-21(22)15-26(27)23-11-5-6-12-24(23)29(28)19-35(31)38-36(32)20-34(30)37/h3-20H,1-2H3.
What are the key properties of 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene?
13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene has a molecular weight of 484.60 g/mol, XLogP of 10.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 147097625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).