CID 174018103

C40H22BN2OS — CID 174018103

IUPAC—
SMILES[B]1c2c(cc3oc4ccccc4c3c2-c2cccc3c2Nc2ccccc2S3)-n2c3ccc4ccccc4c3c3cccc1c32
InChIInChI=1S/C40H22BN2OS/c1-2-10-23-22(9-1)19-20-29-35(23)26-13-7-14-27-40(26)43(29)30-21-32-36(24-11-3-5-16-31(24)44-32)37(38(30)41-27)25-12-8-18-34-39(25)42-28-15-4-6-17-33(28)45-34/h1-21,42H
InChIKeySYOPCAPEIHEIHS-UHFFFAOYSA-N
MW589.51 g/mol
LogP9.68
Rot. Bonds1

About CID 174018103

CID 174018103 (PubChem CID 174018103) has the molecular formula C40H22BN2OS and a molecular weight of 589.51 g/mol.

Molecular Properties

Compound NameCID 174018103
PubChem CID174018103
Molecular FormulaC40H22BN2OS
Molecular Weight589.51 g/mol
Exact Mass589.15
IUPAC Name—
SMILES[B]1c2c(cc3oc4ccccc4c3c2-c2cccc3c2Nc2ccccc2S3)-n2c3ccc4ccccc4c3c3cccc1c32
InChIInChI=1S/C40H22BN2OS/c1-2-10-23-22(9-1)19-20-29-35(23)26-13-7-14-27-40(26)43(29)30-21-32-36(24-11-3-5-16-31(24)44-32)37(38(30)41-27)25-12-8-18-34-39(25)42-28-15-4-6-17-33(28)45-34/h1-21,42H
InChIKeySYOPCAPEIHEIHS-UHFFFAOYSA-N
XLogP9.68
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174016876
CID 174016876
12-[1-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 164714905
2,5-bis(9-oxa-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-yl)benzene-1,4-dicarbonitrile
CID 121329229
12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167347957
CID 174016158
CID 174016158
9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene
CID 174127708
CID 174018159
CID 174018159
12-[4-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167347367
8-dibenzofuran-2-yl-7-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 142571784
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 174338751
12-[4-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167347882
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzofuran-1-ylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155475122

Frequently Asked Questions

What is the IUPAC name of CID 174018103?
The IUPAC name of CID 174018103 (CID 174018103) is not available.
What is the SMILES notation for CID 174018103?
The canonical SMILES for CID 174018103 is [B]1c2c(cc3oc4ccccc4c3c2-c2cccc3c2Nc2ccccc2S3)-n2c3ccc4ccccc4c3c3cccc1c32.
What is the InChIKey of CID 174018103?
The InChIKey is SYOPCAPEIHEIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22BN2OS/c1-2-10-23-22(9-1)19-20-29-35(23)26-13-7-14-27-40(26)43(29)30-21-32-36(24-11-3-5-16-31(24)44-32)37(38(30)41-27)25-12-8-18-34-39(25)42-28-15-4-6-17-33(28)45-34/h1-21,42H.
What are the key properties of CID 174018103?
CID 174018103 has a molecular weight of 589.51 g/mol, XLogP of 9.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018103 is sourced from PubChem (CID 174018103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).