hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene

C39H12 — CID 59185143

IUPAChexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene
SMILESc1c2c3c4c(cc5c6c4c4c7c3c3c1Cc1cc8cc9cc%10cc(c%11c%10c%10c9c9c8c1c3c7c9c%10c4c%116)C5)C2
InChIInChI=1S/C39H12/c1-10-4-16-6-12-2-14-8-18-9-15-3-13-7-17-5-11(1)20-19(10)28-25(16)30-21(12)23(14)32-27(18)33-24(15)22(13)31-26(17)29(20)35-34(28)36(30)38(32)39(33)37(31)35/h1-2,4,6-7,9H,3,5,8H2
InChIKeyQRVNGLIQZGFOOS-UHFFFAOYSA-N
MW480.53 g/mol
LogP10.18
Rot. Bonds

About hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene

hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene (PubChem CID 59185143) has the molecular formula C39H12 and a molecular weight of 480.53 g/mol. Its IUPAC name is hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene.

Molecular Properties

Compound Namehexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene
PubChem CID59185143
Molecular FormulaC39H12
Molecular Weight480.53 g/mol
Exact Mass480.09
IUPAC Namehexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene
SMILESc1c2c3c4c(cc5c6c4c4c7c3c3c1Cc1cc8cc9cc%10cc(c%11c%10c%10c9c9c8c1c3c7c9c%10c4c%116)C5)C2
InChIInChI=1S/C39H12/c1-10-4-16-6-12-2-14-8-18-9-15-3-13-7-17-5-11(1)20-19(10)28-25(16)30-21(12)23(14)32-27(18)33-24(15)22(13)31-26(17)29(20)35-34(28)36(30)38(32)39(33)37(31)35/h1-2,4,6-7,9H,3,5,8H2
InChIKeyQRVNGLIQZGFOOS-UHFFFAOYSA-N
XLogP10.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene?
The IUPAC name of hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene (CID 59185143) is hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene.
What is the SMILES notation for hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene?
The canonical SMILES for hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene is c1c2c3c4c(cc5c6c4c4c7c3c3c1Cc1cc8cc9cc%10cc(c%11c%10c%10c9c9c8c1c3c7c9c%10c4c%116)C5)C2.
What is the InChIKey of hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene?
The InChIKey is QRVNGLIQZGFOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H12/c1-10-4-16-6-12-2-14-8-18-9-15-3-13-7-17-5-11(1)20-19(10)28-25(16)30-21(12)23(14)32-27(18)33-24(15)22(13)31-26(17)29(20)35-34(28)36(30)38(32)39(33)37(31)35/h1-2,4,6-7,9H,3,5,8H2.
What are the key properties of hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene?
hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene has a molecular weight of 480.53 g/mol, XLogP of 10.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4,6,8(13),9,11(37),12(35),14,16(31),17,19,21,23,25,27,29,33-octadecaene is sourced from PubChem (CID 59185143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).