CID 154611614

C40H26N6OPd — CID 154611614

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2]
InChIInChI=1S/C40H26N6O.Pd/c1-40(2,3)23-12-17-34-28(18-23)26-15-13-24(19-29(26)38-43-32-8-4-6-10-35(32)45(34)38)47-25-14-16-27-30(20-25)39-44-33-9-5-7-11-36(33)46(39)37-31(27)21-41-22-42-37;/h4-18,21-22H,1-3H3;/q-2;+2
InChIKeyQBKFCZBTANGHGH-UHFFFAOYSA-N
MW713.11 g/mol
LogP9.38
Rot. Bonds2

About CID 154611614

CID 154611614 (PubChem CID 154611614) has the molecular formula C40H26N6OPd and a molecular weight of 713.11 g/mol.

Molecular Properties

Compound NameCID 154611614
PubChem CID154611614
Molecular FormulaC40H26N6OPd
Molecular Weight713.11 g/mol
Exact Mass712.12
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2]
InChIInChI=1S/C40H26N6O.Pd/c1-40(2,3)23-12-17-34-28(18-23)26-15-13-24(19-29(26)38-43-32-8-4-6-10-35(32)45(34)38)47-25-14-16-27-30(20-25)39-44-33-9-5-7-11-36(33)46(39)37-31(27)21-41-22-42-37;/h4-18,21-22H,1-3H3;/q-2;+2
InChIKeyQBKFCZBTANGHGH-UHFFFAOYSA-N
XLogP9.38
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.11
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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CID 154610624
CID 154610624
4-[(10-tert-butyl-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]-12,14,21-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 154611505
4-[(12-tert-butyl-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]-10,12,14,21-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 154610729
CID 154610967
CID 154610967
4-[(10-tert-butyl-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]-9,14,21-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 154611199
6-tert-butyl-11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611149
CID 154610891
CID 154610891
CID 164704200
CID 164704200

Frequently Asked Questions

What is the IUPAC name of CID 154611614?
The IUPAC name of CID 154611614 (CID 154611614) is not available.
What is the SMILES notation for CID 154611614?
The canonical SMILES for CID 154611614 is CC(C)(C)c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.[Pd+2].
What is the InChIKey of CID 154611614?
The InChIKey is QBKFCZBTANGHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N6O.Pd/c1-40(2,3)23-12-17-34-28(18-23)26-15-13-24(19-29(26)38-43-32-8-4-6-10-35(32)45(34)38)47-25-14-16-27-30(20-25)39-44-33-9-5-7-11-36(33)46(39)37-31(27)21-41-22-42-37;/h4-18,21-22H,1-3H3;/q-2;+2.
What are the key properties of CID 154611614?
CID 154611614 has a molecular weight of 713.11 g/mol, XLogP of 9.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154611614 is sourced from PubChem (CID 154611614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).