CID 170654691

C59H46N6O — CID 170654691

IUPAC—
SMILESCc1cc(-n2c3ccccc3c3ccc(Oc4cc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)nc(C(C)(C)C)c4)cc32)ncc1-c1ccccc1
InChIInChI=1S/C59H46N6O/c1-40-34-55(60-38-51(40)43-24-13-7-14-25-43)65-52-31-18-17-28-49(52)50-33-32-45(35-53(50)65)66-46-36-54(59(2,3)4)61-56(37-46)64-39-63(58(62-64)44-26-15-8-16-27-44)57-47(41-20-9-5-10-21-41)29-19-30-48(57)42-22-11-6-12-23-42/h5-38H,1-4H3
InChIKeyCGRAGVYRIAMBNC-UHFFFAOYSA-N
MW855.06 g/mol
LogP13.90
Rot. Bonds9

About CID 170654691

CID 170654691 (PubChem CID 170654691) has the molecular formula C59H46N6O and a molecular weight of 855.06 g/mol.

Molecular Properties

Compound NameCID 170654691
PubChem CID170654691
Molecular FormulaC59H46N6O
Molecular Weight855.06 g/mol
Exact Mass854.37
IUPAC Name—
SMILESCc1cc(-n2c3ccccc3c3ccc(Oc4cc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)nc(C(C)(C)C)c4)cc32)ncc1-c1ccccc1
InChIInChI=1S/C59H46N6O/c1-40-34-55(60-38-51(40)43-24-13-7-14-25-43)65-52-31-18-17-28-49(52)50-33-32-45(35-53(50)65)66-46-36-54(59(2,3)4)61-56(37-46)64-39-63(58(62-64)44-26-15-8-16-27-44)57-47(41-20-9-5-10-21-41)29-19-30-48(57)42-22-11-6-12-23-42/h5-38H,1-4H3
InChIKeyCGRAGVYRIAMBNC-UHFFFAOYSA-N
XLogP13.90
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 170654592
CID 170654592
CID 170654728
CID 170654728
CID 170654690
CID 170654690
CID 170654623
CID 170654623
3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
CID 164833865
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176797781
9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610260
CID 170654752
CID 170654752
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171427060
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171426835
9-[5-(4-tert-butylphenyl)-4-pentan-3-yl-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610682
7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
CID 164833987

Frequently Asked Questions

What is the IUPAC name of CID 170654691?
The IUPAC name of CID 170654691 (CID 170654691) is not available.
What is the SMILES notation for CID 170654691?
The canonical SMILES for CID 170654691 is Cc1cc(-n2c3ccccc3c3ccc(Oc4cc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)nc(C(C)(C)C)c4)cc32)ncc1-c1ccccc1.
What is the InChIKey of CID 170654691?
The InChIKey is CGRAGVYRIAMBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N6O/c1-40-34-55(60-38-51(40)43-24-13-7-14-25-43)65-52-31-18-17-28-49(52)50-33-32-45(35-53(50)65)66-46-36-54(59(2,3)4)61-56(37-46)64-39-63(58(62-64)44-26-15-8-16-27-44)57-47(41-20-9-5-10-21-41)29-19-30-48(57)42-22-11-6-12-23-42/h5-38H,1-4H3.
What are the key properties of CID 170654691?
CID 170654691 has a molecular weight of 855.06 g/mol, XLogP of 13.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170654691 is sourced from PubChem (CID 170654691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).