CID 22835058

C84H62N8O10Zn — CID 22835058

IUPAC—
SMILESO=C1N2Cc3cc4c5cc3CN3C(=O)N6Cc7cc8c(cc7CN1C6(c1ccccc1)C23c1ccccc1)OCCOc1ccccc1-c1c2nc(c(c3ccc([n-]3)c(c3nc(c(c6ccc1[n-]6)-c1ccccc1OCCO5)C=C3)-c1ccccc1OCCO4)-c1ccccc1OCCO8)C=C2.[Zn+2]
InChIInChI=1S/C84H62N8O10.Zn/c93-81-89-47-51-43-73-74-44-52(51)48-90-82(94)92-50-53-45-75-76(46-54(53)49-91(81)84(92,56-17-5-2-6-18-56)83(89,90)55-15-3-1-4-16-55)102-42-38-98-72-26-14-10-22-60(72)80-64-30-29-63(86-64)79(59-21-9-13-25-71(59)97-37-41-101-75)67-33-31-65(87-67)77(57-19-7-11-23-69(57)95-35-39-99-73)61-27-28-62(85-61)78(66-32-34-68(80)88-66)58-20-8-12-24-70(58)96-36-40-100-74;/h1-34,43-46H,35-42,47-50H2;/q-2;+2/b77-61-,77-65-,78-62+,78-66-,79-63+,79-67-,80-64-,80-68-;
InChIKeyKCDLDRLPKAQSHX-NODHQDQVSA-N
MW1408.86 g/mol
LogP15.26
Rot. Bonds2

About CID 22835058

CID 22835058 (PubChem CID 22835058) has the molecular formula C84H62N8O10Zn and a molecular weight of 1408.86 g/mol.

Molecular Properties

Compound NameCID 22835058
PubChem CID22835058
Molecular FormulaC84H62N8O10Zn
Molecular Weight1408.86 g/mol
Exact Mass1406.39
IUPAC Name—
SMILESO=C1N2Cc3cc4c5cc3CN3C(=O)N6Cc7cc8c(cc7CN1C6(c1ccccc1)C23c1ccccc1)OCCOc1ccccc1-c1c2nc(c(c3ccc([n-]3)c(c3nc(c(c6ccc1[n-]6)-c1ccccc1OCCO5)C=C3)-c1ccccc1OCCO4)-c1ccccc1OCCO8)C=C2.[Zn+2]
InChIInChI=1S/C84H62N8O10.Zn/c93-81-89-47-51-43-73-74-44-52(51)48-90-82(94)92-50-53-45-75-76(46-54(53)49-91(81)84(92,56-17-5-2-6-18-56)83(89,90)55-15-3-1-4-16-55)102-42-38-98-72-26-14-10-22-60(72)80-64-30-29-63(86-64)79(59-21-9-13-25-71(59)97-37-41-101-75)67-33-31-65(87-67)77(57-19-7-11-23-69(57)95-35-39-99-73)61-27-28-62(85-61)78(66-32-34-68(80)88-66)58-20-8-12-24-70(58)96-36-40-100-74;/h1-34,43-46H,35-42,47-50H2;/q-2;+2/b77-61-,77-65-,78-62+,78-66-,79-63+,79-67-,80-64-,80-68-;
InChIKeyKCDLDRLPKAQSHX-NODHQDQVSA-N
XLogP15.26
TPSA174.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.86
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5,15-Bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde
CID 174247373
CID 16146229
CID 16146229
CID 16146230
CID 16146230
CID 16146257
CID 16146257
CID 16148019
CID 16148019
Dizinc;10-[10,20-bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)porphyrin-22,24-diid-5-yl]-5,15-bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)porphyrin-22,24-diide
CID 17748924
CID 22835143
CID 22835143
CID 22835422
CID 22835422
CID 101232196
CID 101232196
CID 101268416
CID 101268416
CID 101889427
CID 101889427
CID 122364359
CID 122364359

Frequently Asked Questions

What is the IUPAC name of CID 22835058?
The IUPAC name of CID 22835058 (CID 22835058) is not available.
What is the SMILES notation for CID 22835058?
The canonical SMILES for CID 22835058 is O=C1N2Cc3cc4c5cc3CN3C(=O)N6Cc7cc8c(cc7CN1C6(c1ccccc1)C23c1ccccc1)OCCOc1ccccc1-c1c2nc(c(c3ccc([n-]3)c(c3nc(c(c6ccc1[n-]6)-c1ccccc1OCCO5)C=C3)-c1ccccc1OCCO4)-c1ccccc1OCCO8)C=C2.[Zn+2].
What is the InChIKey of CID 22835058?
The InChIKey is KCDLDRLPKAQSHX-NODHQDQVSA-N. The full InChI is InChI=1S/C84H62N8O10.Zn/c93-81-89-47-51-43-73-74-44-52(51)48-90-82(94)92-50-53-45-75-76(46-54(53)49-91(81)84(92,56-17-5-2-6-18-56)83(89,90)55-15-3-1-4-16-55)102-42-38-98-72-26-14-10-22-60(72)80-64-30-29-63(86-64)79(59-21-9-13-25-71(59)97-37-41-101-75)67-33-31-65(87-67)77(57-19-7-11-23-69(57)95-35-39-99-73)61-27-28-62(85-61)78(66-32-34-68(80)88-66)58-20-8-12-24-70(58)96-36-40-100-74;/h1-34,43-46H,35-42,47-50H2;/q-2;+2/b77-61-,77-65-,78-62+,78-66-,79-63+,79-67-,80-64-,80-68-;.
What are the key properties of CID 22835058?
CID 22835058 has a molecular weight of 1408.86 g/mol, XLogP of 15.26, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22835058 is sourced from PubChem (CID 22835058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).