CID 158936757

C92H52BClN4O4S4+ — CID 158936757

IUPAC—
SMILESClc1ccc2oc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc3c2c1.O[B]OC1=C[C+]=CC(c2cccc3c2sc2ccccc23)=C1.c1cc(-c2ccc3oc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C46H26N2OS2.C28H15ClN2OS.C18H11BO2S/c1-3-19-40-34(13-1)36-17-7-15-32(45(36)50-40)29-10-5-9-27(23-29)28-21-22-39-38(25-28)43-44(49-39)42(47-26-48-43)31-12-6-11-30(24-31)33-16-8-18-37-35-14-2-4-20-41(35)51-46(33)37;29-18-11-12-23-22(14-18)26-27(32-23)25(30-15-31-26)17-6-3-5-16(13-17)19-8-4-9-21-20-7-1-2-10-24(20)33-28(19)21;20-19-21-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-26H;1-15H;1-2,4-11,20H/q;;+1
InChIKeyYLHJXZRVTDCELD-UHFFFAOYSA-N
MW1451.98 g/mol
LogP26.75
Rot. Bonds9

About CID 158936757

CID 158936757 (PubChem CID 158936757) has the molecular formula C92H52BClN4O4S4+ and a molecular weight of 1451.98 g/mol.

Molecular Properties

Compound NameCID 158936757
PubChem CID158936757
Molecular FormulaC92H52BClN4O4S4+
Molecular Weight1451.98 g/mol
Exact Mass1450.26
IUPAC Name—
SMILESClc1ccc2oc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc3c2c1.O[B]OC1=C[C+]=CC(c2cccc3c2sc2ccccc23)=C1.c1cc(-c2ccc3oc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C46H26N2OS2.C28H15ClN2OS.C18H11BO2S/c1-3-19-40-34(13-1)36-17-7-15-32(45(36)50-40)29-10-5-9-27(23-29)28-21-22-39-38(25-28)43-44(49-39)42(47-26-48-43)31-12-6-11-30(24-31)33-16-8-18-37-35-14-2-4-20-41(35)51-46(33)37;29-18-11-12-23-22(14-18)26-27(32-23)25(30-15-31-26)17-6-3-5-16(13-17)19-8-4-9-21-20-7-1-2-10-24(20)33-28(19)21;20-19-21-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-26H;1-15H;1-2,4-11,20H/q;;+1
InChIKeyYLHJXZRVTDCELD-UHFFFAOYSA-N
XLogP26.75
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.98
LogP ≤ 526.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid
CID 158362592
8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159799656
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485325
4-(4-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578991
8-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-dibenzothiophen-4-yl-4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159560395
4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291419
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578604
4,8-bis(3-dibenzothiophen-4-ylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4,8-bis(3-dibenzothiophen-4-ylphenyl)-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 160742513

Frequently Asked Questions

What is the IUPAC name of CID 158936757?
The IUPAC name of CID 158936757 (CID 158936757) is not available.
What is the SMILES notation for CID 158936757?
The canonical SMILES for CID 158936757 is Clc1ccc2oc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc3c2c1.O[B]OC1=C[C+]=CC(c2cccc3c2sc2ccccc23)=C1.c1cc(-c2ccc3oc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of CID 158936757?
The InChIKey is YLHJXZRVTDCELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS2.C28H15ClN2OS.C18H11BO2S/c1-3-19-40-34(13-1)36-17-7-15-32(45(36)50-40)29-10-5-9-27(23-29)28-21-22-39-38(25-28)43-44(49-39)42(47-26-48-43)31-12-6-11-30(24-31)33-16-8-18-37-35-14-2-4-20-41(35)51-46(33)37;29-18-11-12-23-22(14-18)26-27(32-23)25(30-15-31-26)17-6-3-5-16(13-17)19-8-4-9-21-20-7-1-2-10-24(20)33-28(19)21;20-19-21-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-26H;1-15H;1-2,4-11,20H/q;;+1.
What are the key properties of CID 158936757?
CID 158936757 has a molecular weight of 1451.98 g/mol, XLogP of 26.75, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158936757 is sourced from PubChem (CID 158936757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).