CID 164975367

C90H59BClN6O2S2 — CID 164975367

IUPAC—
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1.O[B]Oc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3S.C27H18ClN3.C18H12BO2S/c1-3-9-30(10-4-1)32-15-21-35(22-16-32)43-46-44(36-23-17-33(18-24-36)31-11-5-2-6-12-31)48-45(47-43)37-25-19-34(20-26-37)38-27-28-42-40(29-38)39-13-7-8-14-41(39)49-42;28-27-30-25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)29-26(31-27)24-17-13-22(14-18-24)20-9-5-2-6-10-20;20-19-21-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)22-18/h1-29H;1-18H;1-11,20H
InChIKeyZITHJJZJWFWNDC-UHFFFAOYSA-N
MW1366.90 g/mol
LogP24.06
Rot. Bonds13

About CID 164975367

CID 164975367 (PubChem CID 164975367) has the molecular formula C90H59BClN6O2S2 and a molecular weight of 1366.90 g/mol.

Molecular Properties

Compound NameCID 164975367
PubChem CID164975367
Molecular FormulaC90H59BClN6O2S2
Molecular Weight1366.90 g/mol
Exact Mass1365.39
IUPAC Name—
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1.O[B]Oc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3S.C27H18ClN3.C18H12BO2S/c1-3-9-30(10-4-1)32-15-21-35(22-16-32)43-46-44(36-23-17-33(18-24-36)31-11-5-2-6-12-31)48-45(47-43)37-25-19-34(20-26-37)38-27-28-42-40(29-38)39-13-7-8-14-41(39)49-42;28-27-30-25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)29-26(31-27)24-17-13-22(14-18-24)20-9-5-2-6-10-20;20-19-21-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)22-18/h1-29H;1-18H;1-11,20H
InChIKeyZITHJJZJWFWNDC-UHFFFAOYSA-N
XLogP24.06
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.90
LogP ≤ 524.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 135379549
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118650929
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2,4-diphenyl-6-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 166952615
2-[8-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192267
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 161440420
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171597044

Frequently Asked Questions

What is the IUPAC name of CID 164975367?
The IUPAC name of CID 164975367 (CID 164975367) is not available.
What is the SMILES notation for CID 164975367?
The canonical SMILES for CID 164975367 is Clc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1.O[B]Oc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)n3)cc2)cc1.
What is the InChIKey of CID 164975367?
The InChIKey is ZITHJJZJWFWNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S.C27H18ClN3.C18H12BO2S/c1-3-9-30(10-4-1)32-15-21-35(22-16-32)43-46-44(36-23-17-33(18-24-36)31-11-5-2-6-12-31)48-45(47-43)37-25-19-34(20-26-37)38-27-28-42-40(29-38)39-13-7-8-14-41(39)49-42;28-27-30-25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)29-26(31-27)24-17-13-22(14-18-24)20-9-5-2-6-10-20;20-19-21-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)22-18/h1-29H;1-18H;1-11,20H.
What are the key properties of CID 164975367?
CID 164975367 has a molecular weight of 1366.90 g/mol, XLogP of 24.06, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164975367 is sourced from PubChem (CID 164975367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).