[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane

C67H47N9Si — CID 174093815

IUPAC[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane
SMILESC=C(/C=C\C(=C/C)n1c2ccccc2c2ccccc21)[Si](c1ccccc1)(c1ccccc1)c1cccc(-c2cc(-n3c4ccccc4n4c5ccccc5nc34)nc(-n3c4ccccc4n4c5ccccc5nc34)n2)c1
InChIInChI=1S/C67H47N9Si/c1-3-47(72-56-33-14-10-29-51(56)52-30-11-15-34-57(52)72)42-41-45(2)77(48-24-6-4-7-25-48,49-26-8-5-9-27-49)50-28-22-23-46(43-50)55-44-64(75-62-39-20-18-37-60(62)73-58-35-16-12-31-53(58)69-66(73)75)71-65(68-55)76-63-40-21-19-38-61(63)74-59-36-17-13-32-54(59)70-67(74)76/h3-44H,2H2,1H3/b42-41-,47-3+
InChIKeyCUPVEBQEMNAAMA-KVQGMMGJSA-N
MW1006.26 g/mol
LogP13.42
Rot. Bonds10

About [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane

[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane (PubChem CID 174093815) has the molecular formula C67H47N9Si and a molecular weight of 1006.26 g/mol. Its IUPAC name is [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane.

Molecular Properties

Compound Name[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane
PubChem CID174093815
Molecular FormulaC67H47N9Si
Molecular Weight1006.26 g/mol
Exact Mass1005.37
IUPAC Name[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane
SMILESC=C(/C=C\C(=C/C)n1c2ccccc2c2ccccc21)[Si](c1ccccc1)(c1ccccc1)c1cccc(-c2cc(-n3c4ccccc4n4c5ccccc5nc34)nc(-n3c4ccccc4n4c5ccccc5nc34)n2)c1
InChIInChI=1S/C67H47N9Si/c1-3-47(72-56-33-14-10-29-51(56)52-30-11-15-34-57(52)72)42-41-45(2)77(48-24-6-4-7-25-48,49-26-8-5-9-27-49)50-28-22-23-46(43-50)55-44-64(75-62-39-20-18-37-60(62)73-58-35-16-12-31-53(58)69-66(73)75)71-65(68-55)76-63-40-21-19-38-61(63)74-59-36-17-13-32-54(59)70-67(74)76/h3-44H,2H2,1H3/b42-41-,47-3+
InChIKeyCUPVEBQEMNAAMA-KVQGMMGJSA-N
XLogP13.42
TPSA75.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.26
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane
CID 168826547
5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 135248633
triphenyl-[3-[6-phenyl-2-(2-triphenylsilylbenzimidazolo[1,2-a]benzimidazol-6-yl)pyrimidin-4-yl]phenyl]silane
CID 168826574
[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 168836396
9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
CID 168826513
5-[2-carbazol-9-yl-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)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 157237695
9-[2-carbazol-9-yl-6-[3-[3-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943440
5-[3-(6-carbazol-9-yl-2-pyridinyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140932542
[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3,6-diphenylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 168826577
[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 169031891
[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane
CID 169031810
5-(6-carbazol-9-yl-4-pyridin-4-yl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole
CID 170420670

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane?
The IUPAC name of [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane (CID 174093815) is [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane.
What is the SMILES notation for [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane?
The canonical SMILES for [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane is C=C(/C=C\C(=C/C)n1c2ccccc2c2ccccc21)[Si](c1ccccc1)(c1ccccc1)c1cccc(-c2cc(-n3c4ccccc4n4c5ccccc5nc34)nc(-n3c4ccccc4n4c5ccccc5nc34)n2)c1.
What is the InChIKey of [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane?
The InChIKey is CUPVEBQEMNAAMA-KVQGMMGJSA-N. The full InChI is InChI=1S/C67H47N9Si/c1-3-47(72-56-33-14-10-29-51(56)52-30-11-15-34-57(52)72)42-41-45(2)77(48-24-6-4-7-25-48,49-26-8-5-9-27-49)50-28-22-23-46(43-50)55-44-64(75-62-39-20-18-37-60(62)73-58-35-16-12-31-53(58)69-66(73)75)71-65(68-55)76-63-40-21-19-38-61(63)74-59-36-17-13-32-54(59)70-67(74)76/h3-44H,2H2,1H3/b42-41-,47-3+.
What are the key properties of [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane?
[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane has a molecular weight of 1006.26 g/mol, XLogP of 13.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-[(3Z,5E)-5-carbazol-9-ylhepta-1,3,5-trien-2-yl]-diphenylsilane is sourced from PubChem (CID 174093815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).