octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene

C38H36 — CID 59445145

IUPACoctacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene
SMILESc1cc2cccc3c4c5c6c7cccc8cccc(c6c(c4c(c1)c23)CCCCCCCCCCCC5)c87
InChIInChI=1S/C38H36/c1-2-4-6-8-10-20-32-37-29-23-13-17-25-15-11-21-27(33(25)29)35(37)31(19-9-7-5-3-1)36-28-22-12-16-26-18-14-24-30(34(26)28)38(32)36/h11-18,21-24H,1-10,19-20H2
InChIKeyHOHMLVDKVORTQG-UHFFFAOYSA-N
MW492.71 g/mol
LogP11.48
Rot. Bonds

About octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene

octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene (PubChem CID 59445145) has the molecular formula C38H36 and a molecular weight of 492.71 g/mol. Its IUPAC name is octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene.

Molecular Properties

Compound Nameoctacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene
PubChem CID59445145
Molecular FormulaC38H36
Molecular Weight492.71 g/mol
Exact Mass492.28
IUPAC Nameoctacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene
SMILESc1cc2cccc3c4c5c6c7cccc8cccc(c6c(c4c(c1)c23)CCCCCCCCCCCC5)c87
InChIInChI=1S/C38H36/c1-2-4-6-8-10-20-32-37-29-23-13-17-25-15-11-21-27(33(25)29)35(37)31(19-9-7-5-3-1)36-28-22-12-16-26-18-14-24-30(34(26)28)38(32)36/h11-18,21-24H,1-10,19-20H2
InChIKeyHOHMLVDKVORTQG-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene with MolForge

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Related Compounds

tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene
CID 14980237
tetracyclo[6.6.6.02,7.09,14]icosa-1,3,5,7,9,11,13-heptaene
CID 10015487
1,2-dihydroacenaphthylene;perylene
CID 157201241
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
1,2,3,3a,4,5-hexahydroperylene
CID 18755049
anthracene;1,2-dihydroacenaphthylene;perylene
CID 161092336
3,4-dimethylperylene
CID 20583839
2,3-dihydro-1H-benzo[a]phenalene
CID 6427872
ethane-1,2-diol;perylene
CID 87614452
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616

Frequently Asked Questions

What is the IUPAC name of octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene?
The IUPAC name of octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene (CID 59445145) is octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene.
What is the SMILES notation for octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene?
The canonical SMILES for octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene is c1cc2cccc3c4c5c6c7cccc8cccc(c6c(c4c(c1)c23)CCCCCCCCCCCC5)c87.
What is the InChIKey of octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene?
The InChIKey is HOHMLVDKVORTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36/c1-2-4-6-8-10-20-32-37-29-23-13-17-25-15-11-21-27(33(25)29)35(37)31(19-9-7-5-3-1)36-28-22-12-16-26-18-14-24-30(34(26)28)38(32)36/h11-18,21-24H,1-10,19-20H2.
What are the key properties of octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene?
octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene has a molecular weight of 492.71 g/mol, XLogP of 11.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[12.11.11.116,20.127,31.015,25.026,36.024,38.035,37]octatriaconta-1(25),14,16,18,20(38),21,23,26(36),27,29,31(37),32,34-tridecaene is sourced from PubChem (CID 59445145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).