octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene

C36H22 — CID 162413036

IUPACoctacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene
SMILESc1ccc2c(c1)-c1cc3ccccc3cc1-c1ccccc1-c1c-2c2ccccc2c2ccccc12
InChIInChI=1S/C36H22/c1-2-12-24-22-34-28-16-6-10-20-32(28)36-30-18-8-4-14-26(30)25-13-3-7-17-29(25)35(36)31-19-9-5-15-27(31)33(34)21-23(24)11-1/h1-22H/b33-27-,34-28-,35-31-,36-32-
InChIKeyTUTZEPFCHVQIJB-SGSFDODUSA-N
MW454.57 g/mol
LogP10.13
Rot. Bonds

About octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene

octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene (PubChem CID 162413036) has the molecular formula C36H22 and a molecular weight of 454.57 g/mol. Its IUPAC name is octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene.

Molecular Properties

Compound Nameoctacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene
PubChem CID162413036
Molecular FormulaC36H22
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Nameoctacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene
SMILESc1ccc2c(c1)-c1cc3ccccc3cc1-c1ccccc1-c1c-2c2ccccc2c2ccccc12
InChIInChI=1S/C36H22/c1-2-12-24-22-34-28-16-6-10-20-32(28)36-30-18-8-4-14-26(30)25-13-3-7-17-29(25)35(36)31-19-9-5-15-27(31)33(34)21-23(24)11-1/h1-22H/b33-27-,34-28-,35-31-,36-32-
InChIKeyTUTZEPFCHVQIJB-SGSFDODUSA-N
XLogP10.13
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 ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene with MolForge

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Related Compounds

hexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 21480
9,10-di(anthracen-1-yl)anthracene
CID 58645093
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 631772
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
9,10-bis(2-naphthalen-1-ylphenyl)anthracene
CID 22138017
3,14-di(phenanthren-9-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479839
3-naphthalen-1-yl-1,2-bis(2-naphthalen-1-ylphenyl)chrysene
CID 175811035
6-[10-(10-benzo[a]anthracen-6-ylanthracen-9-yl)anthracen-9-yl]benzo[a]anthracene
CID 59412752
undecacyclo[30.16.0.02,7.08,25.09,22.012,21.013,18.026,31.033,46.036,45.037,42]octatetraconta-1(32),2,4,6,8(25),9(22),10,12(21),13,15,17,19,23,26,28,30,33(46),34,36(45),37,39,41,43,47-tetracosaene
CID 140861554
9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58050569
octacyclo[19.10.1.02,19.05,18.06,11.012,17.025,32.026,31]dotriaconta-1(32),2(19),3,5(18),6,8,10,12,14,16,20,22,24,26,28,30-hexadecaene
CID 139946483

Frequently Asked Questions

What is the IUPAC name of octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene?
The IUPAC name of octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene (CID 162413036) is octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene.
What is the SMILES notation for octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene?
The canonical SMILES for octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene is c1ccc2c(c1)-c1cc3ccccc3cc1-c1ccccc1-c1c-2c2ccccc2c2ccccc12.
What is the InChIKey of octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene?
The InChIKey is TUTZEPFCHVQIJB-SGSFDODUSA-N. The full InChI is InChI=1S/C36H22/c1-2-12-24-22-34-28-16-6-10-20-32(28)36-30-18-8-4-14-26(30)25-13-3-7-17-29(25)35(36)31-19-9-5-15-27(31)33(34)21-23(24)11-1/h1-22H/b33-27-,34-28-,35-31-,36-32-.
What are the key properties of octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene?
octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene has a molecular weight of 454.57 g/mol, XLogP of 10.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[22.12.0.02,7.08,17.010,15.018,23.025,30.031,36]hexatriaconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35-octadecaene is sourced from PubChem (CID 162413036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).