CID 171048154

C80H60N4O2 — CID 171048154

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])cc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C80H60N4O2/c1-48-19-16-20-49(2)76(48)53-40-66(52-33-36-74-67(39-52)65-30-13-15-32-73(65)86-74)78-68(41-53)61-27-10-8-25-59(61)60-26-9-11-28-62(60)69-42-54(77-50(3)21-17-22-51(77)4)43-72-79(69)83(78)47-82(72)56-23-18-24-57(45-56)85-58-34-35-64-63-29-12-14-31-70(63)84(71(64)46-58)75-44-55(37-38-81-75)80(5,6)7/h8-46H,1-7H3/i1D3,2D3,3D3,4D3,8D,9D,10D,11D,25D,26D,27D,28D
InChIKeyYABLRCCQMBPPAM-MJZFXEDTSA-N
MW1129.51 g/mol
LogP20.74
Rot. Bonds11

About CID 171048154

CID 171048154 (PubChem CID 171048154) has the molecular formula C80H60N4O2 and a molecular weight of 1129.51 g/mol.

Molecular Properties

Compound NameCID 171048154
PubChem CID171048154
Molecular FormulaC80H60N4O2
Molecular Weight1129.51 g/mol
Exact Mass1128.60
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])cc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C80H60N4O2/c1-48-19-16-20-49(2)76(48)53-40-66(52-33-36-74-67(39-52)65-30-13-15-32-73(65)86-74)78-68(41-53)61-27-10-8-25-59(61)60-26-9-11-28-62(60)69-42-54(77-50(3)21-17-22-51(77)4)43-72-79(69)83(78)47-82(72)56-23-18-24-57(45-56)85-58-34-35-64-63-29-12-14-31-70(63)84(71(64)46-58)75-44-55(37-38-81-75)80(5,6)7/h8-46H,1-7H3/i1D3,2D3,3D3,4D3,8D,9D,10D,11D,25D,26D,27D,28D
InChIKeyYABLRCCQMBPPAM-MJZFXEDTSA-N
XLogP20.74
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.51
LogP ≤ 520.74
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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Frequently Asked Questions

What is the IUPAC name of CID 171048154?
The IUPAC name of CID 171048154 (CID 171048154) is not available.
What is the SMILES notation for CID 171048154?
The canonical SMILES for CID 171048154 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])cc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.
What is the InChIKey of CID 171048154?
The InChIKey is YABLRCCQMBPPAM-MJZFXEDTSA-N. The full InChI is InChI=1S/C80H60N4O2/c1-48-19-16-20-49(2)76(48)53-40-66(52-33-36-74-67(39-52)65-30-13-15-32-73(65)86-74)78-68(41-53)61-27-10-8-25-59(61)60-26-9-11-28-62(60)69-42-54(77-50(3)21-17-22-51(77)4)43-72-79(69)83(78)47-82(72)56-23-18-24-57(45-56)85-58-34-35-64-63-29-12-14-31-70(63)84(71(64)46-58)75-44-55(37-38-81-75)80(5,6)7/h8-46H,1-7H3/i1D3,2D3,3D3,4D3,8D,9D,10D,11D,25D,26D,27D,28D.
What are the key properties of CID 171048154?
CID 171048154 has a molecular weight of 1129.51 g/mol, XLogP of 20.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048154 is sourced from PubChem (CID 171048154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).