CID 162215760

C60H58F20I+ — CID 162215760

IUPAC—
SMILESCCCCCCCCCCCCc1ccc([I+](c2ccc(CCCCCCCCCCCC)cc2)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C60H58F20I/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)81(57-49(73)41(65)37(61)42(66)50(57)74,58-51(75)43(67)38(62)44(68)52(58)76,59-53(77)45(69)39(63)46(70)54(59)78,60-55(79)47(71)40(64)48(72)56(60)80)36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/q+1
InChIKeyWVFQRTJDOHMONB-UHFFFAOYSA-N
MW1285.99 g/mol
LogP17.15
Rot. Bonds28

About CID 162215760

CID 162215760 (PubChem CID 162215760) has the molecular formula C60H58F20I+ and a molecular weight of 1285.99 g/mol.

Molecular Properties

Compound NameCID 162215760
PubChem CID162215760
Molecular FormulaC60H58F20I+
Molecular Weight1285.99 g/mol
Exact Mass1285.33
IUPAC Name—
SMILESCCCCCCCCCCCCc1ccc([I+](c2ccc(CCCCCCCCCCCC)cc2)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C60H58F20I/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)81(57-49(73)41(65)37(61)42(66)50(57)74,58-51(75)43(67)38(62)44(68)52(58)76,59-53(77)45(69)39(63)46(70)54(59)78,60-55(79)47(71)40(64)48(72)56(60)80)36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/q+1
InChIKeyWVFQRTJDOHMONB-UHFFFAOYSA-N
XLogP17.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.99
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-nonylbenzene
CID 59545302
(4-heptylphenyl)borane
CID 123446258
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene
CID 21133416
1-tert-butyl-4-undecylbenzene
CID 162402478
(4-dodecylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 175789499
1-methyl-4-octylbenzene
CID 11052746
bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87735618
bis(4-octadecylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87694273
1-bromo-4-tetradecylbenzene
CID 71337489
(4-undecylphenyl)methanethiol
CID 152658546

Frequently Asked Questions

What is the IUPAC name of CID 162215760?
The IUPAC name of CID 162215760 (CID 162215760) is not available.
What is the SMILES notation for CID 162215760?
The canonical SMILES for CID 162215760 is CCCCCCCCCCCCc1ccc([I+](c2ccc(CCCCCCCCCCCC)cc2)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of CID 162215760?
The InChIKey is WVFQRTJDOHMONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58F20I/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)81(57-49(73)41(65)37(61)42(66)50(57)74,58-51(75)43(67)38(62)44(68)52(58)76,59-53(77)45(69)39(63)46(70)54(59)78,60-55(79)47(71)40(64)48(72)56(60)80)36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/q+1.
What are the key properties of CID 162215760?
CID 162215760 has a molecular weight of 1285.99 g/mol, XLogP of 17.15, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162215760 is sourced from PubChem (CID 162215760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).