heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene

C36H26 — CID 5255336

IUPACheptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene
SMILESC1=CC=CC=C2c3ccccc3C(c3ccccc32)C2c3ccccc3C(=CC=C1)c1ccccc12
InChIInChI=1S/C36H26/c1-2-4-6-16-26-29-19-9-13-23-33(29)36(34-24-14-10-20-30(26)34)35-31-21-11-7-17-27(31)25(15-5-3-1)28-18-8-12-22-32(28)35/h1-24,35-36H/b2-1?,5-3?,6-4?,25-15-,26-16-
InChIKeyHILVJYYRBRFMJI-BTGPKUBWSA-N
MW458.60 g/mol
LogP8.82
Rot. Bonds

About heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene

heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene (PubChem CID 5255336) has the molecular formula C36H26 and a molecular weight of 458.60 g/mol. Its IUPAC name is heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene.

Molecular Properties

Compound Nameheptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene
PubChem CID5255336
Molecular FormulaC36H26
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Nameheptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene
SMILESC1=CC=CC=C2c3ccccc3C(c3ccccc32)C2c3ccccc3C(=CC=C1)c1ccccc12
InChIInChI=1S/C36H26/c1-2-4-6-16-26-29-19-9-13-23-33(29)36(34-24-14-10-20-30(26)34)35-31-21-11-7-17-27(31)25(15-5-3-1)28-18-8-12-22-32(28)35/h1-24,35-36H/b2-1?,5-3?,6-4?,25-15-,26-16-
InChIKeyHILVJYYRBRFMJI-BTGPKUBWSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

Analyze heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene with MolForge

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Related Compounds

CID 87518738
CID 87518738
9-[2-(9H-fluoren-9-yl)propan-2-yl]-9H-fluorene
CID 22619280
1-methyl-9-(1-methyl-9H-fluoren-9-yl)-9H-fluorene
CID 13306900
1-methylidene-1a,6a-dihydrocyclopropa[a]inden-6-one
CID 86001889
9-fluoro-9H-fluorene
CID 12685099
trans-(1R,3S)-3-(9H-fluoren-9-yl)-1,2,2-trimethylcyclopropan-1-ol
CID 102040855
hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene
CID 58625646
8,9,16,17-tetrabromotetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,10,12,14,18,20-nonaene
CID 11135759
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
9-phenyl-9H-fluorene
CID 13091
9-deuterio-9-methylfluorene
CID 169301704
trimethyl-[(1S,2S)-14-trimethylsilyl-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaenyl]silane
CID 139054939

Frequently Asked Questions

What is the IUPAC name of heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene?
The IUPAC name of heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene (CID 5255336) is heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene.
What is the SMILES notation for heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene?
The canonical SMILES for heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene is C1=CC=CC=C2c3ccccc3C(c3ccccc32)C2c3ccccc3C(=CC=C1)c1ccccc12.
What is the InChIKey of heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene?
The InChIKey is HILVJYYRBRFMJI-BTGPKUBWSA-N. The full InChI is InChI=1S/C36H26/c1-2-4-6-16-26-29-19-9-13-23-33(29)36(34-24-14-10-20-30(26)34)35-31-21-11-7-17-27(31)25(15-5-3-1)28-18-8-12-22-32(28)35/h1-24,35-36H/b2-1?,5-3?,6-4?,25-15-,26-16-.
What are the key properties of heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene?
heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene has a molecular weight of 458.60 g/mol, XLogP of 8.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[16.6.6.62,9.03,8.019,24.025,30.031,36]hexatriaconta-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 5255336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).