CID 170935004

C49H51N3O2Pt — CID 170935004

IUPAC—
SMILESCc1cc(C)c(-c2cc(Oc3[c-]c4c(cc3C)C(C)(C)c3cc(C(C)(C)C)cc5c6cc(C)cnc6n-4c35)[c-]c(C3=N[C@]4(C)CCC[C@]4(C)O3)c2)c(C)c1.[Pt+2]
InChIInChI=1S/C49H51N3O2.Pt/c1-27-16-30(4)42(31(5)17-27)32-20-33(45-51-48(11)14-13-15-49(48,12)54-45)22-35(21-32)53-41-25-40-38(19-29(41)3)47(9,10)39-24-34(46(6,7)8)23-36-37-18-28(2)26-50-44(37)52(40)43(36)39;/h16-21,23-24,26H,13-15H2,1-12H3;/q-2;+2/t48-,49+;/m1./s1
InChIKeyNJUPRGXCCXKNCZ-LSUIHDIJSA-N
MW909.04 g/mol
LogP12.19
Rot. Bonds4

About CID 170935004

CID 170935004 (PubChem CID 170935004) has the molecular formula C49H51N3O2Pt and a molecular weight of 909.04 g/mol.

Molecular Properties

Compound NameCID 170935004
PubChem CID170935004
Molecular FormulaC49H51N3O2Pt
Molecular Weight909.04 g/mol
Exact Mass908.36
IUPAC Name—
SMILESCc1cc(C)c(-c2cc(Oc3[c-]c4c(cc3C)C(C)(C)c3cc(C(C)(C)C)cc5c6cc(C)cnc6n-4c35)[c-]c(C3=N[C@]4(C)CCC[C@]4(C)O3)c2)c(C)c1.[Pt+2]
InChIInChI=1S/C49H51N3O2.Pt/c1-27-16-30(4)42(31(5)17-27)32-20-33(45-51-48(11)14-13-15-49(48,12)54-45)22-35(21-32)53-41-25-40-38(19-29(41)3)47(9,10)39-24-34(46(6,7)8)23-36-37-18-28(2)26-50-44(37)52(40)43(36)39;/h16-21,23-24,26H,13-15H2,1-12H3;/q-2;+2/t48-,49+;/m1./s1
InChIKeyNJUPRGXCCXKNCZ-LSUIHDIJSA-N
XLogP12.19
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.04
LogP ≤ 512.19
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 170934538
CID 170934538
CID 170932318
CID 170932318
CID 170935686
CID 170935686
(3aS,7aS)-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 170932699
CID 170932366
CID 170932366
CID 170934055
CID 170934055
(3aR,6aS)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]-3a,6a-dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazole;platinum(2+)
CID 170933897
CID 170935442
CID 170935442
CID 170935390
CID 170935390
(3aR,8bR)-3a-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-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-(2,4,6-trimethylphenyl)phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170934657
CID 170934624
CID 170934624
(3aR,8bS)-8b-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-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-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
CID 170933655

Frequently Asked Questions

What is the IUPAC name of CID 170935004?
The IUPAC name of CID 170935004 (CID 170935004) is not available.
What is the SMILES notation for CID 170935004?
The canonical SMILES for CID 170935004 is Cc1cc(C)c(-c2cc(Oc3[c-]c4c(cc3C)C(C)(C)c3cc(C(C)(C)C)cc5c6cc(C)cnc6n-4c35)[c-]c(C3=N[C@]4(C)CCC[C@]4(C)O3)c2)c(C)c1.[Pt+2].
What is the InChIKey of CID 170935004?
The InChIKey is NJUPRGXCCXKNCZ-LSUIHDIJSA-N. The full InChI is InChI=1S/C49H51N3O2.Pt/c1-27-16-30(4)42(31(5)17-27)32-20-33(45-51-48(11)14-13-15-49(48,12)54-45)22-35(21-32)53-41-25-40-38(19-29(41)3)47(9,10)39-24-34(46(6,7)8)23-36-37-18-28(2)26-50-44(37)52(40)43(36)39;/h16-21,23-24,26H,13-15H2,1-12H3;/q-2;+2/t48-,49+;/m1./s1.
What are the key properties of CID 170935004?
CID 170935004 has a molecular weight of 909.04 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935004 is sourced from PubChem (CID 170935004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).