CID 162001173

C96H61BBrN4O2S2 — CID 162001173

IUPAC—
SMILESBrc1cc2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c2c1sc1ccccc12.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5sc6ccccc6c5c43)cc2)cc1
InChIInChI=1S/C48H30N2S.C30H18BrNS.C18H13BNO2/c1-3-13-31(14-4-1)32-23-26-35(27-24-32)50-43-21-11-8-18-37(43)41-30-39(48-46(47(41)50)38-19-9-12-22-45(38)51-48)33-25-28-44-40(29-33)36-17-7-10-20-42(36)49(44)34-15-5-2-6-16-34;31-25-18-24-22-10-4-6-12-26(22)32(21-16-14-20(15-17-21)19-8-2-1-3-9-19)29(24)28-23-11-5-7-13-27(23)33-30(25)28;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13/h1-30H;1-18H;1-12,21H
InChIKeySPYINUKTDYQTHS-UHFFFAOYSA-N
MW1457.42 g/mol
LogP26.85
Rot. Bonds9

About CID 162001173

CID 162001173 (PubChem CID 162001173) has the molecular formula C96H61BBrN4O2S2 and a molecular weight of 1457.42 g/mol.

Molecular Properties

Compound NameCID 162001173
PubChem CID162001173
Molecular FormulaC96H61BBrN4O2S2
Molecular Weight1457.42 g/mol
Exact Mass1455.35
IUPAC Name—
SMILESBrc1cc2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c2c1sc1ccccc12.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5sc6ccccc6c5c43)cc2)cc1
InChIInChI=1S/C48H30N2S.C30H18BrNS.C18H13BNO2/c1-3-13-31(14-4-1)32-23-26-35(27-24-32)50-43-21-11-8-18-37(43)41-30-39(48-46(47(41)50)38-19-9-12-22-45(38)51-48)33-25-28-44-40(29-33)36-17-7-10-20-42(36)49(44)34-15-5-2-6-16-34;31-25-18-24-22-10-4-6-12-26(22)32(21-16-14-20(15-17-21)19-8-2-1-3-9-19)29(24)28-23-11-5-7-13-27(23)33-30(25)28;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13/h1-30H;1-18H;1-12,21H
InChIKeySPYINUKTDYQTHS-UHFFFAOYSA-N
XLogP26.85
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001457.42
LogP ≤ 526.85
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 162001173?
The IUPAC name of CID 162001173 (CID 162001173) is not available.
What is the SMILES notation for CID 162001173?
The canonical SMILES for CID 162001173 is Brc1cc2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c2c1sc1ccccc12.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5sc6ccccc6c5c43)cc2)cc1.
What is the InChIKey of CID 162001173?
The InChIKey is SPYINUKTDYQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S.C30H18BrNS.C18H13BNO2/c1-3-13-31(14-4-1)32-23-26-35(27-24-32)50-43-21-11-8-18-37(43)41-30-39(48-46(47(41)50)38-19-9-12-22-45(38)51-48)33-25-28-44-40(29-33)36-17-7-10-20-42(36)49(44)34-15-5-2-6-16-34;31-25-18-24-22-10-4-6-12-26(22)32(21-16-14-20(15-17-21)19-8-2-1-3-9-19)29(24)28-23-11-5-7-13-27(23)33-30(25)28;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13/h1-30H;1-18H;1-12,21H.
What are the key properties of CID 162001173?
CID 162001173 has a molecular weight of 1457.42 g/mol, XLogP of 26.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162001173 is sourced from PubChem (CID 162001173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).