nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene

C36H22 — CID 101134797

IUPACnonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene
SMILESc1ccc2c(c1)-c1ccccc1C13c4ccccc4-c4ccccc4C21c1cccc2cccc3c12
InChIInChI=1S/C36H22/c1-5-17-28-24(13-1)25-14-2-6-18-29(25)36-31-20-8-4-16-27(31)26-15-3-7-19-30(26)35(28,36)32-21-9-11-23-12-10-22-33(36)34(23)32/h1-22H
InChIKeyMDLQHIGCEDZYMA-UHFFFAOYSA-N
MW454.57 g/mol
LogP8.48
Rot. Bonds

About nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene

nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene (PubChem CID 101134797) has the molecular formula C36H22 and a molecular weight of 454.57 g/mol. Its IUPAC name is nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene.

Molecular Properties

Compound Namenonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene
PubChem CID101134797
Molecular FormulaC36H22
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Namenonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene
SMILESc1ccc2c(c1)-c1ccccc1C13c4ccccc4-c4ccccc4C21c1cccc2cccc3c12
InChIInChI=1S/C36H22/c1-5-17-28-24(13-1)25-14-2-6-18-29(25)36-31-20-8-4-16-27(31)26-15-3-7-19-30(26)35(28,36)32-21-9-11-23-12-10-22-33(36)34(23)32/h1-22H
InChIKeyMDLQHIGCEDZYMA-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene with MolForge

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Related Compounds

2,9-dimethylpentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
CID 143109674
spiro[16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-8,9'-fluorene]
CID 59522731
fluoranthene
CID 139203734
12-naphthalen-1-ylhexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-2-ol
CID 11166060
CID 101264083
CID 101264083
spiro[2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,9'-fluorene]
CID 147801692
3-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170014620
9,9-dinaphthalen-1-ylfluorene
CID 140680296
ethane;naphthalene;9,9'-spirobi[fluorene]
CID 162036420
15-(9,9'-spirobi[fluorene]-4'-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177127905
CID 101127293
CID 101127293
2-(4-bromophenyl)spiro[fluorene-9,2'-tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene]
CID 129087141

Frequently Asked Questions

What is the IUPAC name of nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene?
The IUPAC name of nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene (CID 101134797) is nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene.
What is the SMILES notation for nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene?
The canonical SMILES for nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene is c1ccc2c(c1)-c1ccccc1C13c4ccccc4-c4ccccc4C21c1cccc2cccc3c12.
What is the InChIKey of nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene?
The InChIKey is MDLQHIGCEDZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22/c1-5-17-28-24(13-1)25-14-2-6-18-29(25)36-31-20-8-4-16-27(31)26-15-3-7-19-30(26)35(28,36)32-21-9-11-23-12-10-22-33(36)34(23)32/h1-22H.
What are the key properties of nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene?
nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene has a molecular weight of 454.57 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene is sourced from PubChem (CID 101134797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).