CID 158787928

C106H80B2BrN14O2 — CID 158787928

IUPAC—
SMILESBrc1cc(-n2c(-c3ccccc3)nc3ccccc32)cc(-n2c(-c3ccccc3)nc3ccccc32)c1.CC1(C)OB(c2ccccc2-n2c(-c3ccncc3)nc3ccccc32)OC1(C)C.[B].[H][2H].c1ccc(-c2nc3ccccc3n2-c2cc(-c3ccccc3-n3c(-c4ccncc4)nc4ccccc43)cc(-n3c(-c4ccccc4)nc4ccccc43)c2)cc1
InChIInChI=1S/C50H33N7.C32H21BrN4.C24H24BN3O2.B.H2/c1-3-15-34(16-4-1)48-52-41-20-8-12-24-45(41)55(48)38-31-37(32-39(33-38)56-46-25-13-9-21-42(46)53-49(56)35-17-5-2-6-18-35)40-19-7-11-23-44(40)57-47-26-14-10-22-43(47)54-50(57)36-27-29-51-30-28-36;33-24-19-25(36-29-17-9-7-15-27(29)34-31(36)22-11-3-1-4-12-22)21-26(20-24)37-30-18-10-8-16-28(30)35-32(37)23-13-5-2-6-14-23;1-23(2)24(3,4)30-25(29-23)18-9-5-7-11-20(18)28-21-12-8-6-10-19(21)27-22(28)17-13-15-26-16-14-17;;/h1-33H;1-21H;5-16H,1-4H3;;1H/i;;;;1+1
InChIKeyAZIQMQPATKEIJC-RCUQKECRSA-N
MW1684.44 g/mol
LogP24.48
Rot. Bonds14

About CID 158787928

CID 158787928 (PubChem CID 158787928) has the molecular formula C106H80B2BrN14O2 and a molecular weight of 1684.44 g/mol.

Molecular Properties

Compound NameCID 158787928
PubChem CID158787928
Molecular FormulaC106H80B2BrN14O2
Molecular Weight1684.44 g/mol
Exact Mass1682.60
IUPAC Name—
SMILESBrc1cc(-n2c(-c3ccccc3)nc3ccccc32)cc(-n2c(-c3ccccc3)nc3ccccc32)c1.CC1(C)OB(c2ccccc2-n2c(-c3ccncc3)nc3ccccc32)OC1(C)C.[B].[H][2H].c1ccc(-c2nc3ccccc3n2-c2cc(-c3ccccc3-n3c(-c4ccncc4)nc4ccccc43)cc(-n3c(-c4ccccc4)nc4ccccc43)c2)cc1
InChIInChI=1S/C50H33N7.C32H21BrN4.C24H24BN3O2.B.H2/c1-3-15-34(16-4-1)48-52-41-20-8-12-24-45(41)55(48)38-31-37(32-39(33-38)56-46-25-13-9-21-42(46)53-49(56)35-17-5-2-6-18-35)40-19-7-11-23-44(40)57-47-26-14-10-22-43(47)54-50(57)36-27-29-51-30-28-36;33-24-19-25(36-29-17-9-7-15-27(29)34-31(36)22-11-3-1-4-12-22)21-26(20-24)37-30-18-10-8-16-28(30)35-32(37)23-13-5-2-6-14-23;1-23(2)24(3,4)30-25(29-23)18-9-5-7-11-20(18)28-21-12-8-6-10-19(21)27-22(28)17-13-15-26-16-14-17;;/h1-33H;1-21H;5-16H,1-4H3;;1H/i;;;;1+1
InChIKeyAZIQMQPATKEIJC-RCUQKECRSA-N
XLogP24.48
TPSA151.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.44
LogP ≤ 524.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 158787928 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158787928?
The IUPAC name of CID 158787928 (CID 158787928) is not available.
What is the SMILES notation for CID 158787928?
The canonical SMILES for CID 158787928 is Brc1cc(-n2c(-c3ccccc3)nc3ccccc32)cc(-n2c(-c3ccccc3)nc3ccccc32)c1.CC1(C)OB(c2ccccc2-n2c(-c3ccncc3)nc3ccccc32)OC1(C)C.[B].[H][2H].c1ccc(-c2nc3ccccc3n2-c2cc(-c3ccccc3-n3c(-c4ccncc4)nc4ccccc43)cc(-n3c(-c4ccccc4)nc4ccccc43)c2)cc1.
What is the InChIKey of CID 158787928?
The InChIKey is AZIQMQPATKEIJC-RCUQKECRSA-N. The full InChI is InChI=1S/C50H33N7.C32H21BrN4.C24H24BN3O2.B.H2/c1-3-15-34(16-4-1)48-52-41-20-8-12-24-45(41)55(48)38-31-37(32-39(33-38)56-46-25-13-9-21-42(46)53-49(56)35-17-5-2-6-18-35)40-19-7-11-23-44(40)57-47-26-14-10-22-43(47)54-50(57)36-27-29-51-30-28-36;33-24-19-25(36-29-17-9-7-15-27(29)34-31(36)22-11-3-1-4-12-22)21-26(20-24)37-30-18-10-8-16-28(30)35-32(37)23-13-5-2-6-14-23;1-23(2)24(3,4)30-25(29-23)18-9-5-7-11-20(18)28-21-12-8-6-10-19(21)27-22(28)17-13-15-26-16-14-17;;/h1-33H;1-21H;5-16H,1-4H3;;1H/i;;;;1+1.
What are the key properties of CID 158787928?
CID 158787928 has a molecular weight of 1684.44 g/mol, XLogP of 24.48, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158787928 is sourced from PubChem (CID 158787928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).