CID 164729023

C66H49BN4O3Si — CID 164729023

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3cc(Oc4ccc5c(c4)-n4[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6cccc(c64)[Si]5(C)C)ccc3c3c4c5c(cc32)Oc2ccccc2B5c2ccccc2O4)c1
InChIInChI=1S/C66H49BN4O3Si/c1-66(2,3)43-34-35-68-60(36-43)71-52-37-44(30-32-48(52)61-54(71)39-57-62-65(61)74-56-28-15-13-25-50(56)67(62)49-24-12-14-27-55(49)73-57)72-45-31-33-58-53(38-45)70-40-69(51-26-17-29-59(64(51)70)75(58,4)5)63-46(41-18-8-6-9-19-41)22-16-23-47(63)42-20-10-7-11-21-42/h6-39H,1-5H3
InChIKeyGSEAEEISPDDFPE-UHFFFAOYSA-N
MW985.04 g/mol
LogP12.49
Rot. Bonds6

About CID 164729023

CID 164729023 (PubChem CID 164729023) has the molecular formula C66H49BN4O3Si and a molecular weight of 985.04 g/mol.

Molecular Properties

Compound NameCID 164729023
PubChem CID164729023
Molecular FormulaC66H49BN4O3Si
Molecular Weight985.04 g/mol
Exact Mass984.37
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3cc(Oc4ccc5c(c4)-n4[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6cccc(c64)[Si]5(C)C)ccc3c3c4c5c(cc32)Oc2ccccc2B5c2ccccc2O4)c1
InChIInChI=1S/C66H49BN4O3Si/c1-66(2,3)43-34-35-68-60(36-43)71-52-37-44(30-32-48(52)61-54(71)39-57-62-65(61)74-56-28-15-13-25-50(56)67(62)49-24-12-14-27-55(49)73-57)72-45-31-33-58-53(38-45)70-40-69(51-26-17-29-59(64(51)70)75(58,4)5)63-46(41-18-8-6-9-19-41)22-16-23-47(63)42-20-10-7-11-21-42/h6-39H,1-5H3
InChIKeyGSEAEEISPDDFPE-UHFFFAOYSA-N
XLogP12.49
TPSA54.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.04
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 164729178
CID 164729178
14-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 164729215
CID 156623010
CID 156623010
9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 166562634
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176797777
CID 169052782
CID 169052782
2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
CID 166562720
CID 164734228
CID 164734228
3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 166497045
[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-phenylphenyl]-dimethyl-trimethylsilylsilane
CID 171057265
CID 166043759
CID 166043759
CID 164729192
CID 164729192

Frequently Asked Questions

What is the IUPAC name of CID 164729023?
The IUPAC name of CID 164729023 (CID 164729023) is not available.
What is the SMILES notation for CID 164729023?
The canonical SMILES for CID 164729023 is CC(C)(C)c1ccnc(-n2c3cc(Oc4ccc5c(c4)-n4[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6cccc(c64)[Si]5(C)C)ccc3c3c4c5c(cc32)Oc2ccccc2B5c2ccccc2O4)c1.
What is the InChIKey of CID 164729023?
The InChIKey is GSEAEEISPDDFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49BN4O3Si/c1-66(2,3)43-34-35-68-60(36-43)71-52-37-44(30-32-48(52)61-54(71)39-57-62-65(61)74-56-28-15-13-25-50(56)67(62)49-24-12-14-27-55(49)73-57)72-45-31-33-58-53(38-45)70-40-69(51-26-17-29-59(64(51)70)75(58,4)5)63-46(41-18-8-6-9-19-41)22-16-23-47(63)42-20-10-7-11-21-42/h6-39H,1-5H3.
What are the key properties of CID 164729023?
CID 164729023 has a molecular weight of 985.04 g/mol, XLogP of 12.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164729023 is sourced from PubChem (CID 164729023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).