CID 157189691

C134H100B2BrN6O4P2 — CID 157189691

IUPAC—
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2cc3c(cc2-c2ccc(P(=O)(c4ccccc4)c4ccccc4)cc2)-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(cc2-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.[B]
InChIInChI=1S/C64H44N3OP.C49H42BO3P.C21H14BrN3.B/c68-69(52-29-15-5-16-30-52,53-31-17-6-18-32-53)54-41-39-46(40-42-54)56-43-58-55-33-19-20-34-59(55)64(50-25-11-3-12-26-50,51-27-13-4-14-28-51)60(58)44-57(56)45-35-37-49(38-36-45)63-66-61(47-21-7-1-8-22-47)65-62(67-63)48-23-9-2-10-24-48;1-47(2)48(3,4)53-50(52-47)46-34-45-43(41-27-17-18-28-44(41)49(45,36-19-9-5-10-20-36)37-21-11-6-12-22-37)33-42(46)35-29-31-40(32-30-35)54(51,38-23-13-7-14-24-38)39-25-15-8-16-26-39;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;/h1-44H;5-34H,1-4H3;1-14H;
InChIKeyQKAICPFBXWYRIB-UHFFFAOYSA-N
MW2021.79 g/mol
LogP29.12
Rot. Bonds20

About CID 157189691

CID 157189691 (PubChem CID 157189691) has the molecular formula C134H100B2BrN6O4P2 and a molecular weight of 2021.79 g/mol.

Molecular Properties

Compound NameCID 157189691
PubChem CID157189691
Molecular FormulaC134H100B2BrN6O4P2
Molecular Weight2021.79 g/mol
Exact Mass2019.67
IUPAC Name—
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2cc3c(cc2-c2ccc(P(=O)(c4ccccc4)c4ccccc4)cc2)-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(cc2-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.[B]
InChIInChI=1S/C64H44N3OP.C49H42BO3P.C21H14BrN3.B/c68-69(52-29-15-5-16-30-52,53-31-17-6-18-32-53)54-41-39-46(40-42-54)56-43-58-55-33-19-20-34-59(55)64(50-25-11-3-12-26-50,51-27-13-4-14-28-51)60(58)44-57(56)45-35-37-49(38-36-45)63-66-61(47-21-7-1-8-22-47)65-62(67-63)48-23-9-2-10-24-48;1-47(2)48(3,4)53-50(52-47)46-34-45-43(41-27-17-18-28-44(41)49(45,36-19-9-5-10-20-36)37-21-11-6-12-22-37)33-42(46)35-29-31-40(32-30-35)54(51,38-23-13-7-14-24-38)39-25-15-8-16-26-39;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;/h1-44H;5-34H,1-4H3;1-14H;
InChIKeyQKAICPFBXWYRIB-UHFFFAOYSA-N
XLogP29.12
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002021.79
LogP ≤ 529.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157189691?
The IUPAC name of CID 157189691 (CID 157189691) is not available.
What is the SMILES notation for CID 157189691?
The canonical SMILES for CID 157189691 is Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2cc3c(cc2-c2ccc(P(=O)(c4ccccc4)c4ccccc4)cc2)-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(cc2-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.[B].
What is the InChIKey of CID 157189691?
The InChIKey is QKAICPFBXWYRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N3OP.C49H42BO3P.C21H14BrN3.B/c68-69(52-29-15-5-16-30-52,53-31-17-6-18-32-53)54-41-39-46(40-42-54)56-43-58-55-33-19-20-34-59(55)64(50-25-11-3-12-26-50,51-27-13-4-14-28-51)60(58)44-57(56)45-35-37-49(38-36-45)63-66-61(47-21-7-1-8-22-47)65-62(67-63)48-23-9-2-10-24-48;1-47(2)48(3,4)53-50(52-47)46-34-45-43(41-27-17-18-28-44(41)49(45,36-19-9-5-10-20-36)37-21-11-6-12-22-37)33-42(46)35-29-31-40(32-30-35)54(51,38-23-13-7-14-24-38)39-25-15-8-16-26-39;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;/h1-44H;5-34H,1-4H3;1-14H;.
What are the key properties of CID 157189691?
CID 157189691 has a molecular weight of 2021.79 g/mol, XLogP of 29.12, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157189691 is sourced from PubChem (CID 157189691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).