CID 171047392

C78H72N4O — CID 171047392

IUPAC—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(C(C)(C)C)cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1ccccc1-c1ccccc1-3)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C78H72N4O/c1-48-21-19-22-49(2)72(48)65-43-53(76(6,7)8)42-64-60-28-16-14-26-58(60)57-25-13-15-27-59(57)63-39-51(50-31-34-66-67(40-50)78(11,12)37-36-77(66,9)10)41-70-74(63)81(73(64)65)47-80(70)54-23-20-24-55(45-54)83-56-32-33-62-61-29-17-18-30-68(61)82(69(62)46-56)71-44-52(35-38-79-71)75(3,4)5/h13-35,38-46H,36-37H2,1-12H3/i1D3,2D3,9D3,10D3,11D3,12D3,31D,34D,36D2,37D2,40D
InChIKeyBOADQPFVNGEXGH-UEDJJNMGSA-N
MW1106.61 g/mol
LogP20.20
Rot. Bonds12

About CID 171047392

CID 171047392 (PubChem CID 171047392) has the molecular formula C78H72N4O and a molecular weight of 1106.61 g/mol.

Molecular Properties

Compound NameCID 171047392
PubChem CID171047392
Molecular FormulaC78H72N4O
Molecular Weight1106.61 g/mol
Exact Mass1105.73
IUPAC Name—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(C(C)(C)C)cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1ccccc1-c1ccccc1-3)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C78H72N4O/c1-48-21-19-22-49(2)72(48)65-43-53(76(6,7)8)42-64-60-28-16-14-26-58(60)57-25-13-15-27-59(57)63-39-51(50-31-34-66-67(40-50)78(11,12)37-36-77(66,9)10)41-70-74(63)81(73(64)65)47-80(70)54-23-20-24-55(45-54)83-56-32-33-62-61-29-17-18-30-68(61)82(69(62)46-56)71-44-52(35-38-79-71)75(3,4)5/h13-35,38-46H,36-37H2,1-12H3/i1D3,2D3,9D3,10D3,11D3,12D3,31D,34D,36D2,37D2,40D
InChIKeyBOADQPFVNGEXGH-UEDJJNMGSA-N
XLogP20.20
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.61
LogP ≤ 520.20
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 171048236
CID 171048236
CID 171047650
CID 171047650
CID 171046974
CID 171046974
CID 171046495
CID 171046495
CID 171046764
CID 171046764
CID 171046507
CID 171046507
CID 171047924
CID 171047924
CID 171048374
CID 171048374
CID 171047896
CID 171047896
CID 171047708
CID 171047708
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 167379299
CID 171047649
CID 171047649

Frequently Asked Questions

What is the IUPAC name of CID 171047392?
The IUPAC name of CID 171047392 (CID 171047392) is not available.
What is the SMILES notation for CID 171047392?
The canonical SMILES for CID 171047392 is [2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(C(C)(C)C)cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1ccccc1-c1ccccc1-3)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of CID 171047392?
The InChIKey is BOADQPFVNGEXGH-UEDJJNMGSA-N. The full InChI is InChI=1S/C78H72N4O/c1-48-21-19-22-49(2)72(48)65-43-53(76(6,7)8)42-64-60-28-16-14-26-58(60)57-25-13-15-27-59(57)63-39-51(50-31-34-66-67(40-50)78(11,12)37-36-77(66,9)10)41-70-74(63)81(73(64)65)47-80(70)54-23-20-24-55(45-54)83-56-32-33-62-61-29-17-18-30-68(61)82(69(62)46-56)71-44-52(35-38-79-71)75(3,4)5/h13-35,38-46H,36-37H2,1-12H3/i1D3,2D3,9D3,10D3,11D3,12D3,31D,34D,36D2,37D2,40D.
What are the key properties of CID 171047392?
CID 171047392 has a molecular weight of 1106.61 g/mol, XLogP of 20.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047392 is sourced from PubChem (CID 171047392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).