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

C27H16O — CID 162215867

IUPAC4-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
SMILESc1ccc2c(c1)Cc1ccc3c(ccc4ccc5c6ccccc6oc5c43)c1-2
InChIInChI=1S/C27H16O/c1-2-6-19-17(5-1)15-18-11-13-22-21(25(18)19)12-9-16-10-14-23-20-7-3-4-8-24(20)28-27(23)26(16)22/h1-14H,15H2
InChIKeyYQRBZNFUUCSNIR-UHFFFAOYSA-N
MW356.42 g/mol
LogP7.46
Rot. Bonds

About 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

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 (PubChem CID 162215867) has the molecular formula C27H16O and a molecular weight of 356.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID162215867
Molecular FormulaC27H16O
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name4-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
SMILESc1ccc2c(c1)Cc1ccc3c(ccc4ccc5c6ccccc6oc5c43)c1-2
InChIInChI=1S/C27H16O/c1-2-6-19-17(5-1)15-18-11-13-22-21(25(18)19)12-9-16-10-14-23-20-7-3-4-8-24(20)28-27(23)26(16)22/h1-14H,15H2
InChIKeyYQRBZNFUUCSNIR-UHFFFAOYSA-N
XLogP7.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7H-fluoreno[4,3-b][1]benzofuran
CID 122434421
32-oxaheptacyclo[20.11.0.02,7.09,14.015,20.025,33.026,31]tritriaconta-1(22),2,4,6,9,11,13,15,17,19,23,25(33),26,28,30-pentadecaene
CID 155110020
2,4,6-tris(naphtho[1,2-b][1]benzofuran-1-yl)-1,3,5-triazine
CID 146658795
25-oxaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 161338365
4-(2-tert-butyl-3-dibenzofuran-4-ylphenyl)dibenzofuran;1-[2-tert-butyl-3-(9H-fluoren-4-yl)phenyl]dibenzofuran
CID 161275768
6-[6-(10-phenylanthracen-9-yl)-9H-fluoren-2-yl]-23-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 130225327
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
23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545802
ethane;1-methyl-2-(2-methylphenyl)naphtho[1,2-b][1]benzofuran
CID 144645370
coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene
CID 173356980
1-N-dibenzofuran-4-yl-6-N-(9H-fluoren-1-yl)-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
CID 166050911
2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(9H-fluoren-4-yl)phenyl]aniline
CID 167584125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Cc1ccc3c(ccc4ccc5c6ccccc6oc5c43)c1-2.
What is the InChIKey of 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?
The InChIKey is YQRBZNFUUCSNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16O/c1-2-6-19-17(5-1)15-18-11-13-22-21(25(18)19)12-9-16-10-14-23-20-7-3-4-8-24(20)28-27(23)26(16)22/h1-14H,15H2.
What are the key properties of 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?
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 has a molecular weight of 356.42 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162215867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).