CID 171046882

C82H72N4O2 — CID 171046882

IUPAC—
SMILESCC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2ccc(C(C)(C)C)cc2-3)cc(C(C)(C)C)c1
InChIInChI=1S/C82H72N4O2/c1-79(2,3)53-32-34-63-61-23-13-14-24-62(61)70-42-51(50-31-36-75-69(41-50)66-26-16-18-30-74(66)88-75)43-73-78(70)85(77-60(27-20-28-67(77)68(63)45-53)52-39-55(81(7,8)9)44-56(40-52)82(10,11)12)49-84(73)57-21-19-22-58(47-57)87-59-33-35-65-64-25-15-17-29-71(64)86(72(65)48-59)76-46-54(37-38-83-76)80(4,5)6/h13-48H,1-12H3
InChIKeyNOJAVKJQNSUCRQ-UHFFFAOYSA-N
MW1145.50 g/mol
LogP21.73
Rot. Bonds6

About CID 171046882

CID 171046882 (PubChem CID 171046882) has the molecular formula C82H72N4O2 and a molecular weight of 1145.50 g/mol.

Molecular Properties

Compound NameCID 171046882
PubChem CID171046882
Molecular FormulaC82H72N4O2
Molecular Weight1145.50 g/mol
Exact Mass1144.57
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2ccc(C(C)(C)C)cc2-3)cc(C(C)(C)C)c1
InChIInChI=1S/C82H72N4O2/c1-79(2,3)53-32-34-63-61-23-13-14-24-62(61)70-42-51(50-31-36-75-69(41-50)66-26-16-18-30-74(66)88-75)43-73-78(70)85(77-60(27-20-28-67(77)68(63)45-53)52-39-55(81(7,8)9)44-56(40-52)82(10,11)12)49-84(73)57-21-19-22-58(47-57)87-59-33-35-65-64-25-15-17-29-71(64)86(72(65)48-59)76-46-54(37-38-83-76)80(4,5)6/h13-48H,1-12H3
InChIKeyNOJAVKJQNSUCRQ-UHFFFAOYSA-N
XLogP21.73
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.50
LogP ≤ 521.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 171046507
CID 171046507
CID 171046912
CID 171046912
CID 171046646
CID 171046646
CID 171046850
CID 171046850
CID 171047924
CID 171047924
CID 171046756
CID 171046756
CID 171048092
CID 171048092
CID 171047548
CID 171047548
CID 171047668
CID 171047668

Frequently Asked Questions

What is the IUPAC name of CID 171046882?
The IUPAC name of CID 171046882 (CID 171046882) is not available.
What is the SMILES notation for CID 171046882?
The canonical SMILES for CID 171046882 is CC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-c2ccc(C(C)(C)C)cc2-3)cc(C(C)(C)C)c1.
What is the InChIKey of CID 171046882?
The InChIKey is NOJAVKJQNSUCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H72N4O2/c1-79(2,3)53-32-34-63-61-23-13-14-24-62(61)70-42-51(50-31-36-75-69(41-50)66-26-16-18-30-74(66)88-75)43-73-78(70)85(77-60(27-20-28-67(77)68(63)45-53)52-39-55(81(7,8)9)44-56(40-52)82(10,11)12)49-84(73)57-21-19-22-58(47-57)87-59-33-35-65-64-25-15-17-29-71(64)86(72(65)48-59)76-46-54(37-38-83-76)80(4,5)6/h13-48H,1-12H3.
What are the key properties of CID 171046882?
CID 171046882 has a molecular weight of 1145.50 g/mol, XLogP of 21.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046882 is sourced from PubChem (CID 171046882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).