CID 165374942

C68H68N5OPt-3 — CID 165374942

IUPAC—
SMILESCc1cc(-c2cnc(-n3c4[c-]c(Oc5[c-]c6c(cc5)C5(c7cccc8c7N6[CH-]N8C)c6c(cc(C(C)(C)C)cc6C(C)(C)C)-c6cc(C(C)(C)C)cc(C(C)(C)C)c65)ccc4c4ccccc43)cc2C)cc(C)n1.[Pt]
InChIInChI=1S/C68H68N5O.Pt/c1-39-28-60(69-37-51(39)42-29-40(2)70-41(3)30-42)73-56-22-18-17-20-47(56)48-26-24-45(35-58(48)73)74-46-25-27-52-59(36-46)72-38-71(16)57-23-19-21-53(63(57)72)68(52)61-49(31-43(64(4,5)6)33-54(61)66(10,11)12)50-32-44(65(7,8)9)34-55(62(50)68)67(13,14)15;/h17-34,37-38H,1-16H3;/q-3;
InChIKeyHFDUSTTUGHDZEF-UHFFFAOYSA-N
MW1166.40 g/mol
LogP17.13
Rot. Bonds4

About CID 165374942

CID 165374942 (PubChem CID 165374942) has the molecular formula C68H68N5OPt-3 and a molecular weight of 1166.40 g/mol.

Molecular Properties

Compound NameCID 165374942
PubChem CID165374942
Molecular FormulaC68H68N5OPt-3
Molecular Weight1166.40 g/mol
Exact Mass1165.51
IUPAC Name—
SMILESCc1cc(-c2cnc(-n3c4[c-]c(Oc5[c-]c6c(cc5)C5(c7cccc8c7N6[CH-]N8C)c6c(cc(C(C)(C)C)cc6C(C)(C)C)-c6cc(C(C)(C)C)cc(C(C)(C)C)c65)ccc4c4ccccc43)cc2C)cc(C)n1.[Pt]
InChIInChI=1S/C68H68N5O.Pt/c1-39-28-60(69-37-51(39)42-29-40(2)70-41(3)30-42)73-56-22-18-17-20-47(56)48-26-24-45(35-58(48)73)74-46-25-27-52-59(36-46)72-38-71(16)57-23-19-21-53(63(57)72)68(52)61-49(31-43(64(4,5)6)33-54(61)66(10,11)12)50-32-44(65(7,8)9)34-55(62(50)68)67(13,14)15;/h17-34,37-38H,1-16H3;/q-3;
InChIKeyHFDUSTTUGHDZEF-UHFFFAOYSA-N
XLogP17.13
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.40
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 165375274
CID 165375274
CID 165375073
CID 165375073
CID 165375144
CID 165375144
CID 165374774
CID 165374774
CID 165375161
CID 165375161
CID 165374956
CID 165374956
CID 165374747
CID 165374747
6-(4-tert-butylphenyl)-9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 169289059
CID 165374844
CID 165374844
8-tert-butyl-9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 169289084
10-[3-(9,9-dimethylacridin-10-yl)-2-[4-methyl-6-[2-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-3-pyridinyl]phenyl]-9,9-dimethylacridine;platinum
CID 169288905
1',3',6',8'-tetratert-butyl-14-methyl-4-[9-(4-methyl-5-pyridin-3-yl-2-pyridinyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
CID 165374908

Frequently Asked Questions

What is the IUPAC name of CID 165374942?
The IUPAC name of CID 165374942 (CID 165374942) is not available.
What is the SMILES notation for CID 165374942?
The canonical SMILES for CID 165374942 is Cc1cc(-c2cnc(-n3c4[c-]c(Oc5[c-]c6c(cc5)C5(c7cccc8c7N6[CH-]N8C)c6c(cc(C(C)(C)C)cc6C(C)(C)C)-c6cc(C(C)(C)C)cc(C(C)(C)C)c65)ccc4c4ccccc43)cc2C)cc(C)n1.[Pt].
What is the InChIKey of CID 165374942?
The InChIKey is HFDUSTTUGHDZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N5O.Pt/c1-39-28-60(69-37-51(39)42-29-40(2)70-41(3)30-42)73-56-22-18-17-20-47(56)48-26-24-45(35-58(48)73)74-46-25-27-52-59(36-46)72-38-71(16)57-23-19-21-53(63(57)72)68(52)61-49(31-43(64(4,5)6)33-54(61)66(10,11)12)50-32-44(65(7,8)9)34-55(62(50)68)67(13,14)15;/h17-34,37-38H,1-16H3;/q-3;.
What are the key properties of CID 165374942?
CID 165374942 has a molecular weight of 1166.40 g/mol, XLogP of 17.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374942 is sourced from PubChem (CID 165374942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).