CID 163717376

C25H26IN4- — CID 163717376

IUPAC—
SMILESCC(C)(C)c1cnc2c(n1)N1c3ccccc3C3(C)[I-]C3(C)C1N2c1ccccc1
InChIInChI=1S/C25H26IN4/c1-23(2,3)19-15-27-20-21(28-19)30-18-14-10-9-13-17(18)24(4)25(5,26-24)22(30)29(20)16-11-7-6-8-12-16/h6-15,22H,1-5H3/q-1
InChIKeySYODHPGZMZYDAH-UHFFFAOYSA-N
MW509.42 g/mol
LogP2.48
Rot. Bonds1

About CID 163717376

CID 163717376 (PubChem CID 163717376) has the molecular formula C25H26IN4- and a molecular weight of 509.42 g/mol.

Molecular Properties

Compound NameCID 163717376
PubChem CID163717376
Molecular FormulaC25H26IN4-
Molecular Weight509.42 g/mol
Exact Mass509.12
IUPAC Name—
SMILESCC(C)(C)c1cnc2c(n1)N1c3ccccc3C3(C)[I-]C3(C)C1N2c1ccccc1
InChIInChI=1S/C25H26IN4/c1-23(2,3)19-15-27-20-21(28-19)30-18-14-10-9-13-17(18)24(4)25(5,26-24)22(30)29(20)16-11-7-6-8-12-16/h6-15,22H,1-5H3/q-1
InChIKeySYODHPGZMZYDAH-UHFFFAOYSA-N
XLogP2.48
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 152849898
14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene
CID 123789167
10,10-dimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 144782319
(10R)-8-fluoro-8,9,9-trimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 144724858
15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 155034376
15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene
CID 129215501
15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 155034280
8,8,9,9-tetramethyl-11-phenyl-14,15-dipyridin-3-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138723192
8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138605300
5-tert-butyl-1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazine
CID 166503787
10,10-dimethyl-8-(2-methylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;ethane
CID 145283629
ethene;10,10,14-trimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene
CID 144782442

Frequently Asked Questions

What is the IUPAC name of CID 163717376?
The IUPAC name of CID 163717376 (CID 163717376) is not available.
What is the SMILES notation for CID 163717376?
The canonical SMILES for CID 163717376 is CC(C)(C)c1cnc2c(n1)N1c3ccccc3C3(C)[I-]C3(C)C1N2c1ccccc1.
What is the InChIKey of CID 163717376?
The InChIKey is SYODHPGZMZYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26IN4/c1-23(2,3)19-15-27-20-21(28-19)30-18-14-10-9-13-17(18)24(4)25(5,26-24)22(30)29(20)16-11-7-6-8-12-16/h6-15,22H,1-5H3/q-1.
What are the key properties of CID 163717376?
CID 163717376 has a molecular weight of 509.42 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163717376 is sourced from PubChem (CID 163717376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).