CID 171046646

C80H58N4O3 — CID 171046646

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C80H58N4O3/c1-79(2,3)51-36-37-81-76(44-51)84-69-27-14-11-24-60(69)61-33-32-55(46-70(61)84)85-54-19-17-18-53(45-54)82-47-83-77-64(49-31-35-75-66(39-49)63-26-13-16-29-73(63)87-75)42-52(80(4,5)6)43-68(77)59-23-10-8-21-57(59)56-20-7-9-22-58(56)67-40-50(41-71(82)78(67)83)48-30-34-74-65(38-48)62-25-12-15-28-72(62)86-74/h7-46H,1-6H3/i7D,8D,9D,10D,20D,21D,22D,23D
InChIKeyXEKCKTYIFXYOIV-REHAHKLHSA-N
MW1131.42 g/mol
LogP21.03
Rot. Bonds6

About CID 171046646

CID 171046646 (PubChem CID 171046646) has the molecular formula C80H58N4O3 and a molecular weight of 1131.42 g/mol.

Molecular Properties

Compound NameCID 171046646
PubChem CID171046646
Molecular FormulaC80H58N4O3
Molecular Weight1131.42 g/mol
Exact Mass1130.50
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C80H58N4O3/c1-79(2,3)51-36-37-81-76(44-51)84-69-27-14-11-24-60(69)61-33-32-55(46-70(61)84)85-54-19-17-18-53(45-54)82-47-83-77-64(49-31-35-75-66(39-49)63-26-13-16-29-73(63)87-75)42-52(80(4,5)6)43-68(77)59-23-10-8-21-57(59)56-20-7-9-22-58(56)67-40-50(41-71(82)78(67)83)48-30-34-74-65(38-48)62-25-12-15-28-72(62)86-74/h7-46H,1-6H3/i7D,8D,9D,10D,20D,21D,22D,23D
InChIKeyXEKCKTYIFXYOIV-REHAHKLHSA-N
XLogP21.03
TPSA62.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.42
LogP ≤ 521.03
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

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CID 171047250
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Frequently Asked Questions

What is the IUPAC name of CID 171046646?
The IUPAC name of CID 171046646 (CID 171046646) is not available.
What is the SMILES notation for CID 171046646?
The canonical SMILES for CID 171046646 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.
What is the InChIKey of CID 171046646?
The InChIKey is XEKCKTYIFXYOIV-REHAHKLHSA-N. The full InChI is InChI=1S/C80H58N4O3/c1-79(2,3)51-36-37-81-76(44-51)84-69-27-14-11-24-60(69)61-33-32-55(46-70(61)84)85-54-19-17-18-53(45-54)82-47-83-77-64(49-31-35-75-66(39-49)63-26-13-16-29-73(63)87-75)42-52(80(4,5)6)43-68(77)59-23-10-8-21-57(59)56-20-7-9-22-58(56)67-40-50(41-71(82)78(67)83)48-30-34-74-65(38-48)62-25-12-15-28-72(62)86-74/h7-46H,1-6H3/i7D,8D,9D,10D,20D,21D,22D,23D.
What are the key properties of CID 171046646?
CID 171046646 has a molecular weight of 1131.42 g/mol, XLogP of 21.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046646 is sourced from PubChem (CID 171046646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).