CID 167555829

C90H55BClN6O4S2 — CID 167555829

IUPAC—
SMILESClc1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.O[B]Oc1cccc2oc3ccccc3c12.c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C45H27N3OS.C33H20ClN3S.C12H8BO3/c1-2-12-28(13-3-1)31-14-4-5-16-35(31)44-46-43(47-45(48-44)37-20-10-19-34-33-15-7-9-23-40(33)50-42(34)37)30-26-24-29(25-27-30)32-18-11-22-39-41(32)36-17-6-8-21-38(36)49-39;34-23-19-17-22(18-20-23)31-35-32(27-13-5-4-11-24(27)21-9-2-1-3-10-21)37-33(36-31)28-15-8-14-26-25-12-6-7-16-29(25)38-30(26)28;14-13-16-11-7-3-6-10-12(11)8-4-1-2-5-9(8)15-10/h1-27H;1-20H;1-7,14H
InChIKeyYARHVTWVCJDZSI-UHFFFAOYSA-N
MW1394.87 g/mol
LogP24.53
Rot. Bonds11

About CID 167555829

CID 167555829 (PubChem CID 167555829) has the molecular formula C90H55BClN6O4S2 and a molecular weight of 1394.87 g/mol.

Molecular Properties

Compound NameCID 167555829
PubChem CID167555829
Molecular FormulaC90H55BClN6O4S2
Molecular Weight1394.87 g/mol
Exact Mass1393.35
IUPAC Name—
SMILESClc1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.O[B]Oc1cccc2oc3ccccc3c12.c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C45H27N3OS.C33H20ClN3S.C12H8BO3/c1-2-12-28(13-3-1)31-14-4-5-16-35(31)44-46-43(47-45(48-44)37-20-10-19-34-33-15-7-9-23-40(33)50-42(34)37)30-26-24-29(25-27-30)32-18-11-22-39-41(32)36-17-6-8-21-38(36)49-39;34-23-19-17-22(18-20-23)31-35-32(27-13-5-4-11-24(27)21-9-2-1-3-10-21)37-33(36-31)28-15-8-14-26-25-12-6-7-16-29(25)38-30(26)28;14-13-16-11-7-3-6-10-12(11)8-4-1-2-5-9(8)15-10/h1-27H;1-20H;1-7,14H
InChIKeyYARHVTWVCJDZSI-UHFFFAOYSA-N
XLogP24.53
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.87
LogP ≤ 524.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-dibenzothiophen-4-yl-4-[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723733
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
2-(4-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166743049
2-dibenzothiophen-4-yl-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 174259541
2-(8-chlorodibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 170399724
2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 147864491
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[2-(8-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 140946239
1-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenyldibenzofuran-4-amine
CID 166975179
2-dibenzofuran-1-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268666
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744
2-dibenzothiophen-4-yl-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)-6-phenyl-1,3,5-triazine
CID 146431796

Frequently Asked Questions

What is the IUPAC name of CID 167555829?
The IUPAC name of CID 167555829 (CID 167555829) is not available.
What is the SMILES notation for CID 167555829?
The canonical SMILES for CID 167555829 is Clc1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.O[B]Oc1cccc2oc3ccccc3c12.c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of CID 167555829?
The InChIKey is YARHVTWVCJDZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS.C33H20ClN3S.C12H8BO3/c1-2-12-28(13-3-1)31-14-4-5-16-35(31)44-46-43(47-45(48-44)37-20-10-19-34-33-15-7-9-23-40(33)50-42(34)37)30-26-24-29(25-27-30)32-18-11-22-39-41(32)36-17-6-8-21-38(36)49-39;34-23-19-17-22(18-20-23)31-35-32(27-13-5-4-11-24(27)21-9-2-1-3-10-21)37-33(36-31)28-15-8-14-26-25-12-6-7-16-29(25)38-30(26)28;14-13-16-11-7-3-6-10-12(11)8-4-1-2-5-9(8)15-10/h1-27H;1-20H;1-7,14H.
What are the key properties of CID 167555829?
CID 167555829 has a molecular weight of 1394.87 g/mol, XLogP of 24.53, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167555829 is sourced from PubChem (CID 167555829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).