CID 154611454

C54H36N4OPd — CID 154611454

IUPAC—
SMILESCc1cccc(C)c1-c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cc(-c5c(C)cccc5C)ccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2]
InChIInChI=1S/C54H36N4O.Pd/c1-31-11-9-12-32(2)51(31)35-19-25-47-41(27-35)39-23-21-37(29-43(39)53-55-45-15-5-7-17-49(45)57(47)53)59-38-22-24-40-42-28-36(52-33(3)13-10-14-34(52)4)20-26-48(42)58-50-18-8-6-16-46(50)56-54(58)44(40)30-38;/h5-28H,1-4H3;/q-2;+2
InChIKeyCUZXTKPDPSZWNW-UHFFFAOYSA-N
MW863.33 g/mol
LogP13.86
Rot. Bonds4

About CID 154611454

CID 154611454 (PubChem CID 154611454) has the molecular formula C54H36N4OPd and a molecular weight of 863.33 g/mol.

Molecular Properties

Compound NameCID 154611454
PubChem CID154611454
Molecular FormulaC54H36N4OPd
Molecular Weight863.33 g/mol
Exact Mass862.19
IUPAC Name—
SMILESCc1cccc(C)c1-c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cc(-c5c(C)cccc5C)ccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2]
InChIInChI=1S/C54H36N4O.Pd/c1-31-11-9-12-32(2)51(31)35-19-25-47-41(27-35)39-23-21-37(29-43(39)53-55-45-15-5-7-17-49(45)57(47)53)59-38-22-24-40-42-28-36(52-33(3)13-10-14-34(52)4)20-26-48(42)58-50-18-8-6-16-46(50)56-54(58)44(40)30-38;/h5-28H,1-4H3;/q-2;+2
InChIKeyCUZXTKPDPSZWNW-UHFFFAOYSA-N
XLogP13.86
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.33
LogP ≤ 513.86
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 154610624
CID 154610624
CID 154610891
CID 154610891
CID 161031237
CID 161031237
CID 164704200
CID 164704200
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 154611614
CID 154611614
CID 154611162
CID 154611162
9-(2,6-dimethylphenyl)-4-[[10-(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),3,5,8,10,12,15,17,19-decaene
CID 154611177
6-(2,6-dimethylphenyl)-11-[[7-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl]oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611141
4-[[10-(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]-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 154610331
4-[[10-(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]-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 154610629
CID 154611166
CID 154611166

Frequently Asked Questions

What is the IUPAC name of CID 154611454?
The IUPAC name of CID 154611454 (CID 154611454) is not available.
What is the SMILES notation for CID 154611454?
The canonical SMILES for CID 154611454 is Cc1cccc(C)c1-c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cc(-c5c(C)cccc5C)ccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2].
What is the InChIKey of CID 154611454?
The InChIKey is CUZXTKPDPSZWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4O.Pd/c1-31-11-9-12-32(2)51(31)35-19-25-47-41(27-35)39-23-21-37(29-43(39)53-55-45-15-5-7-17-49(45)57(47)53)59-38-22-24-40-42-28-36(52-33(3)13-10-14-34(52)4)20-26-48(42)58-50-18-8-6-16-46(50)56-54(58)44(40)30-38;/h5-28H,1-4H3;/q-2;+2.
What are the key properties of CID 154611454?
CID 154611454 has a molecular weight of 863.33 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154611454 is sourced from PubChem (CID 154611454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).