CID 171720747

C62H57BN2 — CID 171720747

IUPAC—
SMILESCC1(C)C2CCC1(C)[C@@]1(C2)c2ccccc2-c2c1ccc1c2B2c3ccc4c(c3N(c3ccccc3)c3cccc(c32)N1c1ccccc1)-c1ccccc1[C@]41C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C62H57BN2/c1-57(2)38-32-34-59(57,5)61(36-38)44-24-15-13-22-42(44)52-46(61)29-31-51-55(52)63-48-30-28-47-53(43-23-14-16-25-45(43)62(47)37-39-33-35-60(62,6)58(39,3)4)56(48)65(41-20-11-8-12-21-41)50-27-17-26-49(54(50)63)64(51)40-18-9-7-10-19-40/h7-31,38-39H,32-37H2,1-6H3/t38?,39-,59?,60-,61+,62-/m1/s1
InChIKeyWCKPKWSHYPZMQP-NTRYRPPASA-N
MW840.96 g/mol
LogP13.99
Rot. Bonds2

About CID 171720747

CID 171720747 (PubChem CID 171720747) has the molecular formula C62H57BN2 and a molecular weight of 840.96 g/mol.

Molecular Properties

Compound NameCID 171720747
PubChem CID171720747
Molecular FormulaC62H57BN2
Molecular Weight840.96 g/mol
Exact Mass840.46
IUPAC Name—
SMILESCC1(C)C2CCC1(C)[C@@]1(C2)c2ccccc2-c2c1ccc1c2B2c3ccc4c(c3N(c3ccccc3)c3cccc(c32)N1c1ccccc1)-c1ccccc1[C@]41C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C62H57BN2/c1-57(2)38-32-34-59(57,5)61(36-38)44-24-15-13-22-42(44)52-46(61)29-31-51-55(52)63-48-30-28-47-53(43-23-14-16-25-45(43)62(47)37-39-33-35-60(62,6)58(39,3)4)56(48)65(41-20-11-8-12-21-41)50-27-17-26-49(54(50)63)64(51)40-18-9-7-10-19-40/h7-31,38-39H,32-37H2,1-6H3/t38?,39-,59?,60-,61+,62-/m1/s1
InChIKeyWCKPKWSHYPZMQP-NTRYRPPASA-N
XLogP13.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.96
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 171720747?
The IUPAC name of CID 171720747 (CID 171720747) is not available.
What is the SMILES notation for CID 171720747?
The canonical SMILES for CID 171720747 is CC1(C)C2CCC1(C)[C@@]1(C2)c2ccccc2-c2c1ccc1c2B2c3ccc4c(c3N(c3ccccc3)c3cccc(c32)N1c1ccccc1)-c1ccccc1[C@]41C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of CID 171720747?
The InChIKey is WCKPKWSHYPZMQP-NTRYRPPASA-N. The full InChI is InChI=1S/C62H57BN2/c1-57(2)38-32-34-59(57,5)61(36-38)44-24-15-13-22-42(44)52-46(61)29-31-51-55(52)63-48-30-28-47-53(43-23-14-16-25-45(43)62(47)37-39-33-35-60(62,6)58(39,3)4)56(48)65(41-20-11-8-12-21-41)50-27-17-26-49(54(50)63)64(51)40-18-9-7-10-19-40/h7-31,38-39H,32-37H2,1-6H3/t38?,39-,59?,60-,61+,62-/m1/s1.
What are the key properties of CID 171720747?
CID 171720747 has a molecular weight of 840.96 g/mol, XLogP of 13.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171720747 is sourced from PubChem (CID 171720747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).