CID 158501504

C164H102F4N18O2Pd4 — CID 158501504

IUPAC—
SMILESCn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3c3ccccc3n4-c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3oc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c5ccccc5n(-c5ccccc5)c34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4oc5ccccc5c34)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C44H28FN5.2C38H23FN4O.4Pd/c1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-40(31-18-5-9-22-36(31)50(38)39-24-11-12-25-46-39)41-32-19-6-8-21-35(32)49(43(33)41)30-16-3-2-4-17-30;1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-41(32-19-6-9-22-36(32)50(38)39-24-11-12-25-46-39)43-40(33)31-18-5-8-21-35(31)49(43)30-16-3-2-4-17-30;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-35(37-34(27)26-14-3-7-18-32(26)44-37)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-34(35-26-14-3-7-18-32(26)44-37(27)35)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;;;;/h2*2-25,42H,1H3;2*2-20,36H,1H3;;;;/q4*-2;4*+2
InChIKeyKMRZMMFASROJRJ-UHFFFAOYSA-N
MW2858.42 g/mol
LogP39.55
Rot. Bonds18

About CID 158501504

CID 158501504 (PubChem CID 158501504) has the molecular formula C164H102F4N18O2Pd4 and a molecular weight of 2858.42 g/mol.

Molecular Properties

Compound NameCID 158501504
PubChem CID158501504
Molecular FormulaC164H102F4N18O2Pd4
Molecular Weight2858.42 g/mol
Exact Mass2854.45
IUPAC Name—
SMILESCn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3c3ccccc3n4-c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3oc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c5ccccc5n(-c5ccccc5)c34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4oc5ccccc5c34)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C44H28FN5.2C38H23FN4O.4Pd/c1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-40(31-18-5-9-22-36(31)50(38)39-24-11-12-25-46-39)41-32-19-6-8-21-35(32)49(43(33)41)30-16-3-2-4-17-30;1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-41(32-19-6-9-22-36(32)50(38)39-24-11-12-25-46-39)43-40(33)31-18-5-8-21-35(31)49(43)30-16-3-2-4-17-30;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-35(37-34(27)26-14-3-7-18-32(26)44-37)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-34(35-26-14-3-7-18-32(26)44-37(27)35)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;;;;/h2*2-25,42H,1H3;2*2-20,36H,1H3;;;;/q4*-2;4*+2
InChIKeyKMRZMMFASROJRJ-UHFFFAOYSA-N
XLogP39.55
TPSA178.70 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002858.42
LogP ≤ 539.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

10-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]-5-phenyl-12-pyridin-2-yl-11H-indolo[3,2-c]carbazol-11-ide;10-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;10-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]oxy-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]oxy-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;pentakis(palladium(2+))
CID 159773842
7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-5-pyridin-2-yl-[1]benzofuro[3,2-c]carbazole
CID 140952342
21-phenyl-18-pyridin-2-yl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635175
3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-5-pyridin-2-yl-[1]benzofuro[3,2-c]carbazole
CID 140954306
[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-diphenyl-[3-(9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)benzene-2-id-1-yl]silane;[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-diphenyl-[3-(20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)benzene-2-id-1-yl]silane;[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-diphenyl-[3-(9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)benzene-2-id-1-yl]silane;[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-[3-(9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)benzene-2-id-1-yl]-diphenylsilane;[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-[3-(20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)benzene-2-id-1-yl]-diphenylsilane;pentakis(palladium(2+))
CID 159328757
14-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-diphenyl-10-oxa-14,16-diaza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene;21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-diphenyl-10-oxa-19,21-diaza-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene;14-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-10,21,21-triphenyl-10,14,16-triaza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene;21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-10,14,14-triphenyl-10,19,21-triaza-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene;tetrakis(palladium(2+))
CID 163462671
7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-8,13,13-triphenyl-5-pyridin-2-yl-[1,4]benzazasilino[2,3-c]carbazole
CID 140951950
9-(1,10-phenanthrolin-2-yl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634533
CID 163510232
CID 163510232
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-21-(4-phenylquinazolin-2-yl)-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-21-pyridin-2-yl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 160680254
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))
CID 157361147
21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118200789

Frequently Asked Questions

What is the IUPAC name of CID 158501504?
The IUPAC name of CID 158501504 (CID 158501504) is not available.
What is the SMILES notation for CID 158501504?
The canonical SMILES for CID 158501504 is Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3c3ccccc3n4-c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3oc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c5ccccc5n(-c5ccccc5)c34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4oc5ccccc5c34)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 158501504?
The InChIKey is KMRZMMFASROJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H28FN5.2C38H23FN4O.4Pd/c1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-40(31-18-5-9-22-36(31)50(38)39-24-11-12-25-46-39)41-32-19-6-8-21-35(32)49(43(33)41)30-16-3-2-4-17-30;1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-41(32-19-6-9-22-36(32)50(38)39-24-11-12-25-46-39)43-40(33)31-18-5-8-21-35(31)49(43)30-16-3-2-4-17-30;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-35(37-34(27)26-14-3-7-18-32(26)44-37)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-34(35-26-14-3-7-18-32(26)44-37(27)35)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;;;;/h2*2-25,42H,1H3;2*2-20,36H,1H3;;;;/q4*-2;4*+2.
What are the key properties of CID 158501504?
CID 158501504 has a molecular weight of 2858.42 g/mol, XLogP of 39.55, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158501504 is sourced from PubChem (CID 158501504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).