19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene

C31H22O — CID 123913374

IUPAC19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene
SMILESC=C1C=CC=CCc2ccccc2-c2ccccc2-c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C31H22O/c1-21-11-3-2-4-12-22-13-5-6-14-24(22)25-15-7-8-17-27(25)30-23(21)19-20-28-26-16-9-10-18-29(26)32-31(28)30/h2-11,13-20H,1,12H2
InChIKeyMJBZWXWKZVMCLQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP8.60
Rot. Bonds

About 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene

19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene (PubChem CID 123913374) has the molecular formula C31H22O and a molecular weight of 410.52 g/mol. Its IUPAC name is 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene.

Molecular Properties

Compound Name19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene
PubChem CID123913374
Molecular FormulaC31H22O
Molecular Weight410.52 g/mol
Exact Mass410.17
IUPAC Name19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene
SMILESC=C1C=CC=CCc2ccccc2-c2ccccc2-c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C31H22O/c1-21-11-3-2-4-12-22-13-5-6-14-24(22)25-15-7-8-17-27(25)30-23(21)19-20-28-26-16-9-10-18-29(26)32-31(28)30/h2-11,13-20H,1,12H2
InChIKeyMJBZWXWKZVMCLQ-UHFFFAOYSA-N
XLogP8.60
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene with MolForge

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Related Compounds

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CID 155110020
7H-fluoreno[4,3-b][1]benzofuran
CID 122434421
4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene
CID 118564981
4-[10-(2-fluoranthen-3-ylphenyl)anthracen-9-yl]dibenzofuran
CID 155454066
4-oxaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),19,21,23,27-tridecaene
CID 162215867
4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 122415610
6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15,17,19,21,23,25,28(36),29,31,33,37-octadecaene
CID 118655954
4-[10-(2-phenylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 167187249
3,4-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 164960653
18-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130213645
4-[10-dibenzofuran-4-yl-2,6-bis(prop-1-en-2-yl)anthracen-9-yl]dibenzofuran
CID 89189228
(4Z,6Z)-8-[4-(3,5-dichlorophenyl)phenyl]-3-methylidene-19-oxa-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13,15,17-octaene
CID 144650904

Frequently Asked Questions

What is the IUPAC name of 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene?
The IUPAC name of 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene (CID 123913374) is 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene.
What is the SMILES notation for 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene?
The canonical SMILES for 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene is C=C1C=CC=CCc2ccccc2-c2ccccc2-c2c1ccc1c2oc2ccccc21.
What is the InChIKey of 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene?
The InChIKey is MJBZWXWKZVMCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O/c1-21-11-3-2-4-12-22-13-5-6-14-24(22)25-15-7-8-17-27(25)30-23(21)19-20-28-26-16-9-10-18-29(26)32-31(28)30/h2-11,13-20H,1,12H2.
What are the key properties of 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene?
19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene has a molecular weight of 410.52 g/mol, XLogP of 8.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methylidene-30-oxahexacyclo[18.11.0.02,7.08,13.023,31.024,29]hentriaconta-1(20),2,4,6,8,10,12,15,17,21,23(31),24,26,28-tetradecaene is sourced from PubChem (CID 123913374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).