CID 161384544

C69H63BN3 — CID 161384544

IUPAC—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc(C(C)(C)C)cc5)nc4)cc(-c4ccccc4-c4ccc(-c5ccc(C(C)(C)C)cc5)nc4)c3)cn2)cc1.[B]
InChIInChI=1S/C69H63N3.B/c1-67(2,3)55-31-22-46(23-32-55)64-37-28-49(43-70-64)58-16-10-13-19-61(58)52-40-53(62-20-14-11-17-59(62)50-29-38-65(71-44-50)47-24-33-56(34-25-47)68(4,5)6)42-54(41-52)63-21-15-12-18-60(63)51-30-39-66(72-45-51)48-26-35-57(36-27-48)69(7,8)9;/h10-45H,1-9H3;
InChIKeyDXZRCOAGGQKAPU-UHFFFAOYSA-N
MW945.10 g/mol
LogP18.39
Rot. Bonds9

About CID 161384544

CID 161384544 (PubChem CID 161384544) has the molecular formula C69H63BN3 and a molecular weight of 945.10 g/mol.

Molecular Properties

Compound NameCID 161384544
PubChem CID161384544
Molecular FormulaC69H63BN3
Molecular Weight945.10 g/mol
Exact Mass944.51
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc(C(C)(C)C)cc5)nc4)cc(-c4ccccc4-c4ccc(-c5ccc(C(C)(C)C)cc5)nc4)c3)cn2)cc1.[B]
InChIInChI=1S/C69H63N3.B/c1-67(2,3)55-31-22-46(23-32-55)64-37-28-49(43-70-64)58-16-10-13-19-61(58)52-40-53(62-20-14-11-17-59(62)50-29-38-65(71-44-50)47-24-33-56(34-25-47)68(4,5)6)42-54(41-52)63-21-15-12-18-60(63)51-30-39-66(72-45-51)48-26-35-57(36-27-48)69(7,8)9;/h10-45H,1-9H3;
InChIKeyDXZRCOAGGQKAPU-UHFFFAOYSA-N
XLogP18.39
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.10
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161384544?
The IUPAC name of CID 161384544 (CID 161384544) is not available.
What is the SMILES notation for CID 161384544?
The canonical SMILES for CID 161384544 is CC(C)(C)c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc(C(C)(C)C)cc5)nc4)cc(-c4ccccc4-c4ccc(-c5ccc(C(C)(C)C)cc5)nc4)c3)cn2)cc1.[B].
What is the InChIKey of CID 161384544?
The InChIKey is DXZRCOAGGQKAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63N3.B/c1-67(2,3)55-31-22-46(23-32-55)64-37-28-49(43-70-64)58-16-10-13-19-61(58)52-40-53(62-20-14-11-17-59(62)50-29-38-65(71-44-50)47-24-33-56(34-25-47)68(4,5)6)42-54(41-52)63-21-15-12-18-60(63)51-30-39-66(72-45-51)48-26-35-57(36-27-48)69(7,8)9;/h10-45H,1-9H3;.
What are the key properties of CID 161384544?
CID 161384544 has a molecular weight of 945.10 g/mol, XLogP of 18.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161384544 is sourced from PubChem (CID 161384544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).