CID 158135647

C130H84BClN6O2 — CID 158135647

IUPAC—
SMILESClc1cccc2c1C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.OB(O)c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c4)n3)cc2)cc1
InChIInChI=1S/C65H41N3.C38H23Cl.C27H20BN3O2/c1-3-19-42(20-4-1)43-37-39-45(40-38-43)62-66-61(44-21-5-2-6-22-44)67-63(68-62)47-24-17-23-46(41-47)48-29-18-36-59-60(48)65(55-32-13-9-27-51(55)52-28-10-14-33-56(52)65)58-35-16-15-34-57(58)64(59)53-30-11-7-25-49(53)50-26-8-12-31-54(50)64;39-35-23-11-22-34-36(35)38(30-18-7-3-14-26(30)27-15-4-8-19-31(27)38)33-21-10-9-20-32(33)37(34)28-16-5-1-12-24(28)25-13-2-6-17-29(25)37;32-28(33)24-13-7-12-23(18-24)27-30-25(21-10-5-2-6-11-21)29-26(31-27)22-16-14-20(15-17-22)19-8-3-1-4-9-19/h1-41H;1-23H;1-18,32-33H
InChIKeyFTHVAZQHLUJLBV-UHFFFAOYSA-N
MW1808.41 g/mol
LogP28.85
Rot. Bonds10

About CID 158135647

CID 158135647 (PubChem CID 158135647) has the molecular formula C130H84BClN6O2 and a molecular weight of 1808.41 g/mol.

Molecular Properties

Compound NameCID 158135647
PubChem CID158135647
Molecular FormulaC130H84BClN6O2
Molecular Weight1808.41 g/mol
Exact Mass1806.64
IUPAC Name—
SMILESClc1cccc2c1C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.OB(O)c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c4)n3)cc2)cc1
InChIInChI=1S/C65H41N3.C38H23Cl.C27H20BN3O2/c1-3-19-42(20-4-1)43-37-39-45(40-38-43)62-66-61(44-21-5-2-6-22-44)67-63(68-62)47-24-17-23-46(41-47)48-29-18-36-59-60(48)65(55-32-13-9-27-51(55)52-28-10-14-33-56(52)65)58-35-16-15-34-57(58)64(59)53-30-11-7-25-49(53)50-26-8-12-31-54(50)64;39-35-23-11-22-34-36(35)38(30-18-7-3-14-26(30)27-15-4-8-19-31(27)38)33-21-10-9-20-32(33)37(34)28-16-5-1-12-24(28)25-13-2-6-17-29(25)37;32-28(33)24-13-7-12-23(18-24)27-30-25(21-10-5-2-6-11-21)29-26(31-27)22-16-14-20(15-17-22)19-8-3-1-4-9-19/h1-41H;1-23H;1-18,32-33H
InChIKeyFTHVAZQHLUJLBV-UHFFFAOYSA-N
XLogP28.85
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001808.41
LogP ≤ 528.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 158135647?
The IUPAC name of CID 158135647 (CID 158135647) is not available.
What is the SMILES notation for CID 158135647?
The canonical SMILES for CID 158135647 is Clc1cccc2c1C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.OB(O)c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5C65c6ccccc6-c6ccccc65)c4)n3)cc2)cc1.
What is the InChIKey of CID 158135647?
The InChIKey is FTHVAZQHLUJLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N3.C38H23Cl.C27H20BN3O2/c1-3-19-42(20-4-1)43-37-39-45(40-38-43)62-66-61(44-21-5-2-6-22-44)67-63(68-62)47-24-17-23-46(41-47)48-29-18-36-59-60(48)65(55-32-13-9-27-51(55)52-28-10-14-33-56(52)65)58-35-16-15-34-57(58)64(59)53-30-11-7-25-49(53)50-26-8-12-31-54(50)64;39-35-23-11-22-34-36(35)38(30-18-7-3-14-26(30)27-15-4-8-19-31(27)38)33-21-10-9-20-32(33)37(34)28-16-5-1-12-24(28)25-13-2-6-17-29(25)37;32-28(33)24-13-7-12-23(18-24)27-30-25(21-10-5-2-6-11-21)29-26(31-27)22-16-14-20(15-17-22)19-8-3-1-4-9-19/h1-41H;1-23H;1-18,32-33H.
What are the key properties of CID 158135647?
CID 158135647 has a molecular weight of 1808.41 g/mol, XLogP of 28.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158135647 is sourced from PubChem (CID 158135647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).