CID 162013945

C108H65BBrO8 — CID 162013945

IUPAC—
SMILESBrc1cccc(-c2ccc3oc4ccc(-c5cccc(-c6ccccc6)c5)cc4c3c2)c1.O[B]Oc1ccc2oc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1.c1ccc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8oc9ccc(-c%10ccc%11oc%12ccccc%12c%11c%10)cc9c8c7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C54H32O3.C30H19BrO.C24H14BO4/c1-2-8-33(9-3-1)34-10-6-11-35(26-34)38-16-22-51-45(29-38)46-30-39(17-23-52(46)56-51)36-12-7-13-37(27-36)40-18-24-53-47(31-40)48-32-42(20-25-54(48)57-53)41-19-21-50-44(28-41)43-14-4-5-15-49(43)55-50;31-26-11-5-10-23(17-26)25-13-15-30-28(19-25)27-18-24(12-14-29(27)32-30)22-9-4-8-21(16-22)20-6-2-1-3-7-20;26-25-29-16-7-10-24-20(13-16)19-12-15(6-9-23(19)28-24)14-5-8-22-18(11-14)17-3-1-2-4-21(17)27-22/h1-32H;1-19H;1-13,26H
InChIKeySSQVYTCYGMOWML-UHFFFAOYSA-N
MW1581.42 g/mol
LogP31.13
Rot. Bonds11

About CID 162013945

CID 162013945 (PubChem CID 162013945) has the molecular formula C108H65BBrO8 and a molecular weight of 1581.42 g/mol.

Molecular Properties

Compound NameCID 162013945
PubChem CID162013945
Molecular FormulaC108H65BBrO8
Molecular Weight1581.42 g/mol
Exact Mass1579.40
IUPAC Name—
SMILESBrc1cccc(-c2ccc3oc4ccc(-c5cccc(-c6ccccc6)c5)cc4c3c2)c1.O[B]Oc1ccc2oc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1.c1ccc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8oc9ccc(-c%10ccc%11oc%12ccccc%12c%11c%10)cc9c8c7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C54H32O3.C30H19BrO.C24H14BO4/c1-2-8-33(9-3-1)34-10-6-11-35(26-34)38-16-22-51-45(29-38)46-30-39(17-23-52(46)56-51)36-12-7-13-37(27-36)40-18-24-53-47(31-40)48-32-42(20-25-54(48)57-53)41-19-21-50-44(28-41)43-14-4-5-15-49(43)55-50;31-26-11-5-10-23(17-26)25-13-15-30-28(19-25)27-18-24(12-14-29(27)32-30)22-9-4-8-21(16-22)20-6-2-1-3-7-20;26-25-29-16-7-10-24-20(13-16)19-12-15(6-9-23(19)28-24)14-5-8-22-18(11-14)17-3-1-2-4-21(17)27-22/h1-32H;1-19H;1-13,26H
InChIKeySSQVYTCYGMOWML-UHFFFAOYSA-N
XLogP31.13
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001581.42
LogP ≤ 531.13
H-Bond Donors ≤ 51
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 162013945?
The IUPAC name of CID 162013945 (CID 162013945) is not available.
What is the SMILES notation for CID 162013945?
The canonical SMILES for CID 162013945 is Brc1cccc(-c2ccc3oc4ccc(-c5cccc(-c6ccccc6)c5)cc4c3c2)c1.O[B]Oc1ccc2oc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1.c1ccc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8oc9ccc(-c%10ccc%11oc%12ccccc%12c%11c%10)cc9c8c7)c6)cc5c4c3)c2)cc1.
What is the InChIKey of CID 162013945?
The InChIKey is SSQVYTCYGMOWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O3.C30H19BrO.C24H14BO4/c1-2-8-33(9-3-1)34-10-6-11-35(26-34)38-16-22-51-45(29-38)46-30-39(17-23-52(46)56-51)36-12-7-13-37(27-36)40-18-24-53-47(31-40)48-32-42(20-25-54(48)57-53)41-19-21-50-44(28-41)43-14-4-5-15-49(43)55-50;31-26-11-5-10-23(17-26)25-13-15-30-28(19-25)27-18-24(12-14-29(27)32-30)22-9-4-8-21(16-22)20-6-2-1-3-7-20;26-25-29-16-7-10-24-20(13-16)19-12-15(6-9-23(19)28-24)14-5-8-22-18(11-14)17-3-1-2-4-21(17)27-22/h1-32H;1-19H;1-13,26H.
What are the key properties of CID 162013945?
CID 162013945 has a molecular weight of 1581.42 g/mol, XLogP of 31.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162013945 is sourced from PubChem (CID 162013945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).