CID 164733789

C70H50N4O — CID 164733789

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3cc2Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c3-c3c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c3-4)c2)c([2H])c1[2H]
InChIInChI=1S/C70H50N4O/c1-70(2,3)49-39-40-71-66(41-49)74-62-35-18-17-32-57(62)61-43-60(48-25-11-6-12-26-48)65(44-64(61)74)75-51-28-19-27-50(42-51)72-45-73-68-59(34-20-36-63(68)72)56-31-14-13-29-54(56)55-30-15-16-33-58(55)67-52(46-21-7-4-8-22-46)37-38-53(69(67)73)47-23-9-5-10-24-47/h4-44H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,21D,22D,23D,24D,25D,26D,30D,33D
InChIKeyIUEOVPBAQKLELR-LFVMPPRHSA-N
MW982.31 g/mol
LogP17.60
Rot. Bonds7

About CID 164733789

CID 164733789 (PubChem CID 164733789) has the molecular formula C70H50N4O and a molecular weight of 982.31 g/mol.

Molecular Properties

Compound NameCID 164733789
PubChem CID164733789
Molecular FormulaC70H50N4O
Molecular Weight982.31 g/mol
Exact Mass981.52
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3cc2Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c3-c3c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c3-4)c2)c([2H])c1[2H]
InChIInChI=1S/C70H50N4O/c1-70(2,3)49-39-40-71-66(41-49)74-62-35-18-17-32-57(62)61-43-60(48-25-11-6-12-26-48)65(44-64(61)74)75-51-28-19-27-50(42-51)72-45-73-68-59(34-20-36-63(68)72)56-31-14-13-29-54(56)55-30-15-16-33-58(55)67-52(46-21-7-4-8-22-46)37-38-53(69(67)73)47-23-9-5-10-24-47/h4-44H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,21D,22D,23D,24D,25D,26D,30D,33D
InChIKeyIUEOVPBAQKLELR-LFVMPPRHSA-N
XLogP17.60
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.31
LogP ≤ 517.60
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 164733892
CID 164733892
CID 164733886
CID 164733886
CID 171046870
CID 171046870
CID 171046778
CID 171046778
CID 171047918
CID 171047918
CID 171046642
CID 171046642
CID 171047244
CID 171047244
3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 166497045
CID 171047250
CID 171047250
CID 171048278
CID 171048278
CID 171046544
CID 171046544
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176596531

Frequently Asked Questions

What is the IUPAC name of CID 164733789?
The IUPAC name of CID 164733789 (CID 164733789) is not available.
What is the SMILES notation for CID 164733789?
The canonical SMILES for CID 164733789 is [2H]c1c([2H])c([2H])c(-c2cc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3cc2Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c3-c3c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c3-4)c2)c([2H])c1[2H].
What is the InChIKey of CID 164733789?
The InChIKey is IUEOVPBAQKLELR-LFVMPPRHSA-N. The full InChI is InChI=1S/C70H50N4O/c1-70(2,3)49-39-40-71-66(41-49)74-62-35-18-17-32-57(62)61-43-60(48-25-11-6-12-26-48)65(44-64(61)74)75-51-28-19-27-50(42-51)72-45-73-68-59(34-20-36-63(68)72)56-31-14-13-29-54(56)55-30-15-16-33-58(55)67-52(46-21-7-4-8-22-46)37-38-53(69(67)73)47-23-9-5-10-24-47/h4-44H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,21D,22D,23D,24D,25D,26D,30D,33D.
What are the key properties of CID 164733789?
CID 164733789 has a molecular weight of 982.31 g/mol, XLogP of 17.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164733789 is sourced from PubChem (CID 164733789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).