CID 170935442

C48H51N3O2Pt — CID 170935442

IUPAC—
SMILESCc1cc2c([c-]c1Oc1[c-]c(C3=N[C@](C)(C(C)C)[C@@](C)(c4ccccc4)O3)cc(C(C)C)c1)-n1c3ncccc3c3cc(C(C)(C)C)cc(c31)C2(C)C.[Pt+2]
InChIInChI=1S/C48H51N3O2.Pt/c1-28(2)31-22-32(44-50-47(11,29(3)4)48(12,53-44)33-17-14-13-15-18-33)24-35(23-31)52-41-27-40-38(21-30(41)5)46(9,10)39-26-34(45(6,7)8)25-37-36-19-16-20-49-43(36)51(40)42(37)39;/h13-23,25-26,28-29H,1-12H3;/q-2;+2/t47-,48-;/m1./s1
InChIKeyDZCAXUZMDRJSQO-YQGNRGSNSA-N
MW897.03 g/mol
LogP12.04
Rot. Bonds6

About CID 170935442

CID 170935442 (PubChem CID 170935442) has the molecular formula C48H51N3O2Pt and a molecular weight of 897.03 g/mol.

Molecular Properties

Compound NameCID 170935442
PubChem CID170935442
Molecular FormulaC48H51N3O2Pt
Molecular Weight897.03 g/mol
Exact Mass896.36
IUPAC Name—
SMILESCc1cc2c([c-]c1Oc1[c-]c(C3=N[C@](C)(C(C)C)[C@@](C)(c4ccccc4)O3)cc(C(C)C)c1)-n1c3ncccc3c3cc(C(C)(C)C)cc(c31)C2(C)C.[Pt+2]
InChIInChI=1S/C48H51N3O2.Pt/c1-28(2)31-22-32(44-50-47(11,29(3)4)48(12,53-44)33-17-14-13-15-18-33)24-35(23-31)52-41-27-40-38(21-30(41)5)46(9,10)39-26-34(45(6,7)8)25-37-36-19-16-20-49-43(36)51(40)42(37)39;/h13-23,25-26,28-29H,1-12H3;/q-2;+2/t47-,48-;/m1./s1
InChIKeyDZCAXUZMDRJSQO-YQGNRGSNSA-N
XLogP12.04
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.03
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 170934624
CID 170934624
CID 170934055
CID 170934055
CID 170935870
CID 170935870
CID 170935390
CID 170935390
CID 170935901
CID 170935901
CID 170935686
CID 170935686
CID 170935004
CID 170935004
CID 170932318
CID 170932318
CID 170932366
CID 170932366
CID 176782652
CID 176782652
(4R,5R)-2-[2,4-dimethyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,5-dimethyl-5-phenyl-4-propan-2-yl-1,3-oxazole
CID 170932351
(3aS,7aS)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-propan-2-ylphenyl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole
CID 170932465

Frequently Asked Questions

What is the IUPAC name of CID 170935442?
The IUPAC name of CID 170935442 (CID 170935442) is not available.
What is the SMILES notation for CID 170935442?
The canonical SMILES for CID 170935442 is Cc1cc2c([c-]c1Oc1[c-]c(C3=N[C@](C)(C(C)C)[C@@](C)(c4ccccc4)O3)cc(C(C)C)c1)-n1c3ncccc3c3cc(C(C)(C)C)cc(c31)C2(C)C.[Pt+2].
What is the InChIKey of CID 170935442?
The InChIKey is DZCAXUZMDRJSQO-YQGNRGSNSA-N. The full InChI is InChI=1S/C48H51N3O2.Pt/c1-28(2)31-22-32(44-50-47(11,29(3)4)48(12,53-44)33-17-14-13-15-18-33)24-35(23-31)52-41-27-40-38(21-30(41)5)46(9,10)39-26-34(45(6,7)8)25-37-36-19-16-20-49-43(36)51(40)42(37)39;/h13-23,25-26,28-29H,1-12H3;/q-2;+2/t47-,48-;/m1./s1.
What are the key properties of CID 170935442?
CID 170935442 has a molecular weight of 897.03 g/mol, XLogP of 12.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935442 is sourced from PubChem (CID 170935442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).