CID 171047390

C74H56N4O2 — CID 171047390

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc5oc6ccccc6c5c4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C74H56N4O2/c1-73(2,3)49-37-38-75-69(42-49)78-64-31-14-12-24-55(64)56-35-34-52(44-65(56)78)79-51-22-16-21-50(43-51)76-45-77-71-60(29-18-30-63(71)74(4,5)6)59-28-17-27-53(46-19-8-7-9-20-46)70(59)58-26-11-10-23-54(58)62-40-48(41-66(76)72(62)77)47-33-36-68-61(39-47)57-25-13-15-32-67(57)80-68/h7-44H,1-6H3/i7D,8D,9D,19D,20D
InChIKeyALMWBGWAMYYVNO-SJHYFJIUSA-N
MW1038.32 g/mol
LogP19.13
Rot. Bonds6

About CID 171047390

CID 171047390 (PubChem CID 171047390) has the molecular formula C74H56N4O2 and a molecular weight of 1038.32 g/mol.

Molecular Properties

Compound NameCID 171047390
PubChem CID171047390
Molecular FormulaC74H56N4O2
Molecular Weight1038.32 g/mol
Exact Mass1037.47
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc5oc6ccccc6c5c4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C74H56N4O2/c1-73(2,3)49-37-38-75-69(42-49)78-64-31-14-12-24-55(64)56-35-34-52(44-65(56)78)79-51-22-16-21-50(43-51)76-45-77-71-60(29-18-30-63(71)74(4,5)6)59-28-17-27-53(46-19-8-7-9-20-46)70(59)58-26-11-10-23-54(58)62-40-48(41-66(76)72(62)77)47-33-36-68-61(39-47)57-25-13-15-32-67(57)80-68/h7-44H,1-6H3/i7D,8D,9D,19D,20D
InChIKeyALMWBGWAMYYVNO-SJHYFJIUSA-N
XLogP19.13
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.32
LogP ≤ 519.13
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 171046850
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CID 171047668
CID 171047668
CID 171046447
CID 171046447
CID 171048194
CID 171048194
CID 171046756
CID 171046756
CID 171046746
CID 171046746
CID 171047250
CID 171047250
CID 171047304
CID 171047304
CID 171046646
CID 171046646
CID 171047996
CID 171047996
CID 171048118
CID 171048118

Frequently Asked Questions

What is the IUPAC name of CID 171047390?
The IUPAC name of CID 171047390 (CID 171047390) is not available.
What is the SMILES notation for CID 171047390?
The canonical SMILES for CID 171047390 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4ccc5oc6ccccc6c5c4)cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H].
What is the InChIKey of CID 171047390?
The InChIKey is ALMWBGWAMYYVNO-SJHYFJIUSA-N. The full InChI is InChI=1S/C74H56N4O2/c1-73(2,3)49-37-38-75-69(42-49)78-64-31-14-12-24-55(64)56-35-34-52(44-65(56)78)79-51-22-16-21-50(43-51)76-45-77-71-60(29-18-30-63(71)74(4,5)6)59-28-17-27-53(46-19-8-7-9-20-46)70(59)58-26-11-10-23-54(58)62-40-48(41-66(76)72(62)77)47-33-36-68-61(39-47)57-25-13-15-32-67(57)80-68/h7-44H,1-6H3/i7D,8D,9D,19D,20D.
What are the key properties of CID 171047390?
CID 171047390 has a molecular weight of 1038.32 g/mol, XLogP of 19.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047390 is sourced from PubChem (CID 171047390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).