CID 177089977

C64H44BN5OPt-2 — CID 177089977

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccc[c-]c54)ccc3)c3ccccc32)c1
InChIInChI=1S/C64H44BN5O.Pt/c1-64(2,3)46-38-44(42-19-6-4-7-20-42)37-45(39-46)50-27-17-26-49(43-21-8-5-9-22-43)62(50)68-41-67(56-31-12-13-32-57(56)68)47-23-16-24-48(40-47)71-60-36-35-54-53-29-18-28-52-51-25-10-11-30-55(51)69-58-33-14-15-34-59(58)70(63(54)66-60)65(69)61(52)53;/h4-33,35-39H,1-3H3;/q-2;
InChIKeyCQBSKHFJZJLVNU-UHFFFAOYSA-N
MW1104.98 g/mol
LogP15.23
Rot. Bonds7

About CID 177089977

CID 177089977 (PubChem CID 177089977) has the molecular formula C64H44BN5OPt-2 and a molecular weight of 1104.98 g/mol.

Molecular Properties

Compound NameCID 177089977
PubChem CID177089977
Molecular FormulaC64H44BN5OPt-2
Molecular Weight1104.98 g/mol
Exact Mass1104.33
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccc[c-]c54)ccc3)c3ccccc32)c1
InChIInChI=1S/C64H44BN5O.Pt/c1-64(2,3)46-38-44(42-19-6-4-7-20-42)37-45(39-46)50-27-17-26-49(43-21-8-5-9-22-43)62(50)68-41-67(56-31-12-13-32-57(56)68)47-23-16-24-48(40-47)71-60-36-35-54-53-29-18-28-52-51-25-10-11-30-55(51)69-58-33-14-15-34-59(58)70(63(54)66-60)65(69)61(52)53;/h4-33,35-39H,1-3H3;/q-2;
InChIKeyCQBSKHFJZJLVNU-UHFFFAOYSA-N
XLogP15.23
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.98
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177089977?
The IUPAC name of CID 177089977 (CID 177089977) is not available.
What is the SMILES notation for CID 177089977?
The canonical SMILES for CID 177089977 is CC(C)(C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccc[c-]c54)ccc3)c3ccccc32)c1.
What is the InChIKey of CID 177089977?
The InChIKey is CQBSKHFJZJLVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44BN5O.Pt/c1-64(2,3)46-38-44(42-19-6-4-7-20-42)37-45(39-46)50-27-17-26-49(43-21-8-5-9-22-43)62(50)68-41-67(56-31-12-13-32-57(56)68)47-23-16-24-48(40-47)71-60-36-35-54-53-29-18-28-52-51-25-10-11-30-55(51)69-58-33-14-15-34-59(58)70(63(54)66-60)65(69)61(52)53;/h4-33,35-39H,1-3H3;/q-2;.
What are the key properties of CID 177089977?
CID 177089977 has a molecular weight of 1104.98 g/mol, XLogP of 15.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177089977 is sourced from PubChem (CID 177089977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).