CID 159139599

C116H71BClN6O2S2 — CID 159139599

IUPAC—
SMILESClc1nc(-c2ccccc2)nc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)n1.O[B]Oc1cccc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1.c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3cccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C58H35N3S.C31H20BO2.C27H16ClN3S/c1-2-15-37(16-3-1)55-59-56(38-33-31-36(32-34-38)42-24-13-25-46-45-21-7-11-30-52(45)62-54(42)46)61-57(60-55)40-18-12-17-39(35-40)41-23-14-29-51-53(41)47-22-6-10-28-50(47)58(51)48-26-8-4-19-43(48)44-20-5-9-27-49(44)58;33-32-34-21-10-7-9-20(19-21)22-14-8-18-29-30(22)25-13-3-6-17-28(25)31(29)26-15-4-1-11-23(26)24-12-2-5-16-27(24)31;28-27-30-25(18-7-2-1-3-8-18)29-26(31-27)19-15-13-17(14-16-19)20-10-6-11-22-21-9-4-5-12-23(21)32-24(20)22/h1-35H;1-19,33H;1-16H
InChIKeySNBVWUFAJAFSTN-UHFFFAOYSA-N
MW1691.28 g/mol
LogP29.41
Rot. Bonds11

About CID 159139599

CID 159139599 (PubChem CID 159139599) has the molecular formula C116H71BClN6O2S2 and a molecular weight of 1691.28 g/mol.

Molecular Properties

Compound NameCID 159139599
PubChem CID159139599
Molecular FormulaC116H71BClN6O2S2
Molecular Weight1691.28 g/mol
Exact Mass1689.49
IUPAC Name—
SMILESClc1nc(-c2ccccc2)nc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)n1.O[B]Oc1cccc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1.c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3cccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C58H35N3S.C31H20BO2.C27H16ClN3S/c1-2-15-37(16-3-1)55-59-56(38-33-31-36(32-34-38)42-24-13-25-46-45-21-7-11-30-52(45)62-54(42)46)61-57(60-55)40-18-12-17-39(35-40)41-23-14-29-51-53(41)47-22-6-10-28-50(47)58(51)48-26-8-4-19-43(48)44-20-5-9-27-49(44)58;33-32-34-21-10-7-9-20(19-21)22-14-8-18-29-30(22)25-13-3-6-17-28(25)31(29)26-15-4-1-11-23(26)24-12-2-5-16-27(24)31;28-27-30-25(18-7-2-1-3-8-18)29-26(31-27)19-15-13-17(14-16-19)20-10-6-11-22-21-9-4-5-12-23(21)32-24(20)22/h1-35H;1-19,33H;1-16H
InChIKeySNBVWUFAJAFSTN-UHFFFAOYSA-N
XLogP29.41
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001691.28
LogP ≤ 529.41
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-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024922
2-dibenzothiophen-1-yl-4-phenyl-6-[2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine;2-dibenzothiophen-1-yl-4-phenyl-6-[2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-[2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-[2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-[2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-[2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-phenyl-6-[2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine
CID 158404518
2-chloro-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828340
2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167700860
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
2-dibenzothiophen-3-yl-4-phenyl-6-[4'-[7-(4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene]-4-yl]-1,3,5-triazine
CID 163446984
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153287666
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-phenyl-1,3,5-triazine;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167570487
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167685716
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024858

Frequently Asked Questions

What is the IUPAC name of CID 159139599?
The IUPAC name of CID 159139599 (CID 159139599) is not available.
What is the SMILES notation for CID 159139599?
The canonical SMILES for CID 159139599 is Clc1nc(-c2ccccc2)nc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)n1.O[B]Oc1cccc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1.c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3cccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1.
What is the InChIKey of CID 159139599?
The InChIKey is SNBVWUFAJAFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S.C31H20BO2.C27H16ClN3S/c1-2-15-37(16-3-1)55-59-56(38-33-31-36(32-34-38)42-24-13-25-46-45-21-7-11-30-52(45)62-54(42)46)61-57(60-55)40-18-12-17-39(35-40)41-23-14-29-51-53(41)47-22-6-10-28-50(47)58(51)48-26-8-4-19-43(48)44-20-5-9-27-49(44)58;33-32-34-21-10-7-9-20(19-21)22-14-8-18-29-30(22)25-13-3-6-17-28(25)31(29)26-15-4-1-11-23(26)24-12-2-5-16-27(24)31;28-27-30-25(18-7-2-1-3-8-18)29-26(31-27)19-15-13-17(14-16-19)20-10-6-11-22-21-9-4-5-12-23(21)32-24(20)22/h1-35H;1-19,33H;1-16H.
What are the key properties of CID 159139599?
CID 159139599 has a molecular weight of 1691.28 g/mol, XLogP of 29.41, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159139599 is sourced from PubChem (CID 159139599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).