13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C22H13I — CID 134198749

IUPAC13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESIc1c2ccc3ccccc3c2cc2c1ccc1ccccc12
InChIInChI=1S/C22H13I/c23-22-18-11-9-14-5-1-3-7-16(14)20(18)13-21-17-8-4-2-6-15(17)10-12-19(21)22/h1-13H
InChIKeyKHEWTCMBIXVJPN-UHFFFAOYSA-N
MW404.25 g/mol
LogP6.90
Rot. Bonds

About 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 134198749) has the molecular formula C22H13I and a molecular weight of 404.25 g/mol. Its IUPAC name is 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID134198749
Molecular FormulaC22H13I
Molecular Weight404.25 g/mol
Exact Mass404.01
IUPAC Name13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESIc1c2ccc3ccccc3c2cc2c1ccc1ccccc12
InChIInChI=1S/C22H13I/c23-22-18-11-9-14-5-1-3-7-16(14)20(18)13-21-17-8-4-2-6-15(17)10-12-19(21)22/h1-13H
InChIKeyKHEWTCMBIXVJPN-UHFFFAOYSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.25
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
chrysene;iron
CID 157379031
phenanthrene;phosphane
CID 161431298
phenanthrene;sulfane
CID 159172584
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 140946482
ethene;picene
CID 175286520
naphtho[1,2-b]phenanthrene
CID 5889
anthracene;naphthalene;phenanthrene
CID 158591187

Frequently Asked Questions

What is the IUPAC name of 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 134198749) is 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is Ic1c2ccc3ccccc3c2cc2c1ccc1ccccc12.
What is the InChIKey of 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is KHEWTCMBIXVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13I/c23-22-18-11-9-14-5-1-3-7-16(14)20(18)13-21-17-8-4-2-6-15(17)10-12-19(21)22/h1-13H.
What are the key properties of 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 404.25 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-iodopentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 134198749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).