CID 157295383

C108H85B2BrN8O2P — CID 157295383

IUPAC—
SMILESBrc1cccnc1.CC1(C)OB(c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.P.[3H][3H].[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4-c4cccnc4)-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C52H42BN3O2.C51H34N4.C5H4BrN.B.H3P.H2/c1-50(2)51(3,4)58-53(57-50)46-41(33-34-44-45(46)42-27-17-18-28-43(42)52(44,39-23-13-7-14-24-39)40-25-15-8-16-26-40)35-29-31-38(32-30-35)49-55-47(36-19-9-5-10-20-36)54-48(56-49)37-21-11-6-12-22-37;1-5-16-36(17-6-1)48-53-49(37-18-7-2-8-19-37)55-50(54-48)38-29-27-35(28-30-38)42-31-32-45-47(46(42)39-20-15-33-52-34-39)43-25-13-14-26-44(43)51(45,40-21-9-3-10-22-40)41-23-11-4-12-24-41;6-5-2-1-3-7-4-5;;;/h5-34H,1-4H3;1-34H;1-4H;;1H3;1H/i;;;;;1+2T
InChIKeyXHEKGYHVZSGUGO-RJDYILCMSA-N
MW1663.44 g/mol
LogP24.93
Rot. Bonds14

About CID 157295383

CID 157295383 (PubChem CID 157295383) has the molecular formula C108H85B2BrN8O2P and a molecular weight of 1663.44 g/mol.

Molecular Properties

Compound NameCID 157295383
PubChem CID157295383
Molecular FormulaC108H85B2BrN8O2P
Molecular Weight1663.44 g/mol
Exact Mass1661.61
IUPAC Name—
SMILESBrc1cccnc1.CC1(C)OB(c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.P.[3H][3H].[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4-c4cccnc4)-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C52H42BN3O2.C51H34N4.C5H4BrN.B.H3P.H2/c1-50(2)51(3,4)58-53(57-50)46-41(33-34-44-45(46)42-27-17-18-28-43(42)52(44,39-23-13-7-14-24-39)40-25-15-8-16-26-40)35-29-31-38(32-30-35)49-55-47(36-19-9-5-10-20-36)54-48(56-49)37-21-11-6-12-22-37;1-5-16-36(17-6-1)48-53-49(37-18-7-2-8-19-37)55-50(54-48)38-29-27-35(28-30-38)42-31-32-45-47(46(42)39-20-15-33-52-34-39)43-25-13-14-26-44(43)51(45,40-21-9-3-10-22-40)41-23-11-4-12-24-41;6-5-2-1-3-7-4-5;;;/h5-34H,1-4H3;1-34H;1-4H;;1H3;1H/i;;;;;1+2T
InChIKeyXHEKGYHVZSGUGO-RJDYILCMSA-N
XLogP24.93
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001663.44
LogP ≤ 524.93
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 157295383?
The IUPAC name of CID 157295383 (CID 157295383) is not available.
What is the SMILES notation for CID 157295383?
The canonical SMILES for CID 157295383 is Brc1cccnc1.CC1(C)OB(c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)OC1(C)C.P.[3H][3H].[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4-c4cccnc4)-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of CID 157295383?
The InChIKey is XHEKGYHVZSGUGO-RJDYILCMSA-N. The full InChI is InChI=1S/C52H42BN3O2.C51H34N4.C5H4BrN.B.H3P.H2/c1-50(2)51(3,4)58-53(57-50)46-41(33-34-44-45(46)42-27-17-18-28-43(42)52(44,39-23-13-7-14-24-39)40-25-15-8-16-26-40)35-29-31-38(32-30-35)49-55-47(36-19-9-5-10-20-36)54-48(56-49)37-21-11-6-12-22-37;1-5-16-36(17-6-1)48-53-49(37-18-7-2-8-19-37)55-50(54-48)38-29-27-35(28-30-38)42-31-32-45-47(46(42)39-20-15-33-52-34-39)43-25-13-14-26-44(43)51(45,40-21-9-3-10-22-40)41-23-11-4-12-24-41;6-5-2-1-3-7-4-5;;;/h5-34H,1-4H3;1-34H;1-4H;;1H3;1H/i;;;;;1+2T.
What are the key properties of CID 157295383?
CID 157295383 has a molecular weight of 1663.44 g/mol, XLogP of 24.93, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157295383 is sourced from PubChem (CID 157295383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).