CID 155711195

C38H33BF2IN2O2- — CID 155711195

IUPAC—
SMILESCC1=CC(C)=[N+]2[I-]C1=C(CCCC(=O)OCc1ccc3c4cccc5cccc(c6cccc1c63)c54)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C38H33BF2IN2O2/c1-22-19-25(4)44-39(40,41)43-24(3)20-23(2)38(43)33(37(22)42-44)15-8-16-34(45)46-21-27-17-18-32-30-13-6-10-26-9-5-12-29(35(26)30)31-14-7-11-28(27)36(31)32/h5-7,9-14,17-20H,8,15-16,21H2,1-4H3/q-1
InChIKeyPRAFKUOQUPXXSP-UHFFFAOYSA-N
MW725.41 g/mol
LogP6.45
Rot. Bonds6

About CID 155711195

CID 155711195 (PubChem CID 155711195) has the molecular formula C38H33BF2IN2O2- and a molecular weight of 725.41 g/mol.

Molecular Properties

Compound NameCID 155711195
PubChem CID155711195
Molecular FormulaC38H33BF2IN2O2-
Molecular Weight725.41 g/mol
Exact Mass725.17
IUPAC Name—
SMILESCC1=CC(C)=[N+]2[I-]C1=C(CCCC(=O)OCc1ccc3c4cccc5cccc(c6cccc1c63)c54)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C38H33BF2IN2O2/c1-22-19-25(4)44-39(40,41)43-24(3)20-23(2)38(43)33(37(22)42-44)15-8-16-34(45)46-21-27-17-18-32-30-13-6-10-26-9-5-12-29(35(26)30)31-14-7-11-28(27)36(31)32/h5-7,9-14,17-20H,8,15-16,21H2,1-4H3/q-1
InChIKeyPRAFKUOQUPXXSP-UHFFFAOYSA-N
XLogP6.45
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.41
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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

[4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate
CID 155711160
[4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-(8,11-ditert-butylperylen-3-yl)propanoate
CID 155711181
[4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate
CID 155711206
[4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate
CID 155711211
[4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate
CID 155711254
[2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide
CID 163673409
[4-(2,2-Difluoro-29lambda3-ioda-1,3-diaza-2-boranuidaheptacyclo[15.12.0.03,15.04,13.05,10.019,28.022,27]nonacosa-4(13),5,7,9,14,16,18,22,24,26,28-undecaen-16-yl)-3,5-dimethylphenyl] 4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoate
CID 163676003
[4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 4-perylen-3-ylbutanoate
CID 164810449
[4-(2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate
CID 164810465
Bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
CID 164810472
Perylen-3-ylmethyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanoate
CID 164810474
methyl 4-[3-[(Z)-(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)-(3,5-dimethylpyrrol-2-ylidene)methyl]-5-(4-methoxycarbonylphenyl)phenyl]benzoate
CID 173752273

Frequently Asked Questions

What is the IUPAC name of CID 155711195?
The IUPAC name of CID 155711195 (CID 155711195) is not available.
What is the SMILES notation for CID 155711195?
The canonical SMILES for CID 155711195 is CC1=CC(C)=[N+]2[I-]C1=C(CCCC(=O)OCc1ccc3c4cccc5cccc(c6cccc1c63)c54)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of CID 155711195?
The InChIKey is PRAFKUOQUPXXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BF2IN2O2/c1-22-19-25(4)44-39(40,41)43-24(3)20-23(2)38(43)33(37(22)42-44)15-8-16-34(45)46-21-27-17-18-32-30-13-6-10-26-9-5-12-29(35(26)30)31-14-7-11-28(27)36(31)32/h5-7,9-14,17-20H,8,15-16,21H2,1-4H3/q-1.
What are the key properties of CID 155711195?
CID 155711195 has a molecular weight of 725.41 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155711195 is sourced from PubChem (CID 155711195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).