CID 154610624

C62H52N4OPd — CID 154610624

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3ccc(-c5c(C(C)C)cccc5C(C)C)cc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2]
InChIInChI=1S/C62H52N4O.Pd/c1-35(2)43-15-13-16-44(36(3)4)59(43)39-24-30-55-50(31-39)48-29-26-42(34-52(48)61-63-53-19-9-11-21-56(53)65(55)61)67-41-25-28-47-49-27-23-40(60-45(37(5)6)17-14-18-46(60)38(7)8)32-58(49)66-57-22-12-10-20-54(57)64-62(66)51(47)33-41;/h9-32,35-38H,1-8H3;/q-2;+2
InChIKeyJMUXCSPOBFDTKN-UHFFFAOYSA-N
MW975.54 g/mol
LogP17.12
Rot. Bonds8

About CID 154610624

CID 154610624 (PubChem CID 154610624) has the molecular formula C62H52N4OPd and a molecular weight of 975.54 g/mol.

Molecular Properties

Compound NameCID 154610624
PubChem CID154610624
Molecular FormulaC62H52N4OPd
Molecular Weight975.54 g/mol
Exact Mass974.32
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3ccc(-c5c(C(C)C)cccc5C(C)C)cc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2]
InChIInChI=1S/C62H52N4O.Pd/c1-35(2)43-15-13-16-44(36(3)4)59(43)39-24-30-55-50(31-39)48-29-26-42(34-52(48)61-63-53-19-9-11-21-56(53)65(55)61)67-41-25-28-47-49-27-23-40(60-45(37(5)6)17-14-18-46(60)38(7)8)32-58(49)66-57-22-12-10-20-54(57)64-62(66)51(47)33-41;/h9-32,35-38H,1-8H3;/q-2;+2
InChIKeyJMUXCSPOBFDTKN-UHFFFAOYSA-N
XLogP17.12
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.54
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 154611454
CID 154611454
CID 162234672
CID 162234672
4-[[11-[2,6-di(propan-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-11,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610859
3-[2,6-di(propan-2-yl)phenyl]-11-[[3-[2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl]oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 140593918
23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene
CID 176752917
CID 154611614
CID 154611614
CID 154611166
CID 154611166
5-[2,6-di(propan-2-yl)phenyl]-11-[[7-[2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl]oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611397
CID 164704200
CID 164704200
6,21-bis[2,6-di(propan-2-yl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 164809426
11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610874
CID 161031237
CID 161031237

Frequently Asked Questions

What is the IUPAC name of CID 154610624?
The IUPAC name of CID 154610624 (CID 154610624) is not available.
What is the SMILES notation for CID 154610624?
The canonical SMILES for CID 154610624 is CC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3ccc(-c5c(C(C)C)cccc5C(C)C)cc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2].
What is the InChIKey of CID 154610624?
The InChIKey is JMUXCSPOBFDTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52N4O.Pd/c1-35(2)43-15-13-16-44(36(3)4)59(43)39-24-30-55-50(31-39)48-29-26-42(34-52(48)61-63-53-19-9-11-21-56(53)65(55)61)67-41-25-28-47-49-27-23-40(60-45(37(5)6)17-14-18-46(60)38(7)8)32-58(49)66-57-22-12-10-20-54(57)64-62(66)51(47)33-41;/h9-32,35-38H,1-8H3;/q-2;+2.
What are the key properties of CID 154610624?
CID 154610624 has a molecular weight of 975.54 g/mol, XLogP of 17.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154610624 is sourced from PubChem (CID 154610624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).