CID 171046912

C80H78N4O — CID 171046912

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)cc2-c2ccccc2-c2ccccc2-3)cc1
InChIInChI=1S/C80H78N4O/c1-76(2,3)53-33-31-50(32-34-53)51-41-68-63-27-18-16-25-61(63)62-26-17-19-28-64(62)69-45-57(80(13,14)15)44-67(52-39-55(78(7,8)9)43-56(40-52)79(10,11)12)74(69)83-49-82(72(42-51)75(68)83)58-23-22-24-59(47-58)85-60-35-36-66-65-29-20-21-30-70(65)84(71(66)48-60)73-46-54(37-38-81-73)77(4,5)6/h16-48H,1-15H3
InChIKeyADIFEYPBRRQBOZ-UHFFFAOYSA-N
MW1111.53 g/mol
LogP21.13
Rot. Bonds6

About CID 171046912

CID 171046912 (PubChem CID 171046912) has the molecular formula C80H78N4O and a molecular weight of 1111.53 g/mol.

Molecular Properties

Compound NameCID 171046912
PubChem CID171046912
Molecular FormulaC80H78N4O
Molecular Weight1111.53 g/mol
Exact Mass1110.62
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)cc2-c2ccccc2-c2ccccc2-3)cc1
InChIInChI=1S/C80H78N4O/c1-76(2,3)53-33-31-50(32-34-53)51-41-68-63-27-18-16-25-61(63)62-26-17-19-28-64(62)69-45-57(80(13,14)15)44-67(52-39-55(78(7,8)9)43-56(40-52)79(10,11)12)74(69)83-49-82(72(42-51)75(68)83)58-23-22-24-59(47-58)85-60-35-36-66-65-29-20-21-30-70(65)84(71(66)48-60)73-46-54(37-38-81-73)77(4,5)6/h16-48H,1-15H3
InChIKeyADIFEYPBRRQBOZ-UHFFFAOYSA-N
XLogP21.13
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.53
LogP ≤ 521.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 171046882
CID 171046882
CID 171046642
CID 171046642
CID 171046932
CID 171046932
CID 171048224
CID 171048224
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170518715
CID 171047112
CID 171047112
CID 171047234
CID 171047234
CID 171046870
CID 171046870
CID 171047548
CID 171047548
CID 171046644
CID 171046644
CID 171047996
CID 171047996
CID 171048118
CID 171048118

Frequently Asked Questions

What is the IUPAC name of CID 171046912?
The IUPAC name of CID 171046912 (CID 171046912) is not available.
What is the SMILES notation for CID 171046912?
The canonical SMILES for CID 171046912 is CC(C)(C)c1ccc(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)cc2-c2ccccc2-c2ccccc2-3)cc1.
What is the InChIKey of CID 171046912?
The InChIKey is ADIFEYPBRRQBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H78N4O/c1-76(2,3)53-33-31-50(32-34-53)51-41-68-63-27-18-16-25-61(63)62-26-17-19-28-64(62)69-45-57(80(13,14)15)44-67(52-39-55(78(7,8)9)43-56(40-52)79(10,11)12)74(69)83-49-82(72(42-51)75(68)83)58-23-22-24-59(47-58)85-60-35-36-66-65-29-20-21-30-70(65)84(71(66)48-60)73-46-54(37-38-81-73)77(4,5)6/h16-48H,1-15H3.
What are the key properties of CID 171046912?
CID 171046912 has a molecular weight of 1111.53 g/mol, XLogP of 21.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046912 is sourced from PubChem (CID 171046912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).