CID 165069093

C84H48B3O10S2 — CID 165069093

IUPAC—
SMILESO[B]Oc1cccc2c1oc1c(-c3cc4ccccc4c4c3sc3ccccc34)cccc12.O[B]Oc1cccc2oc3ccc(-c4cccc5oc6ccc7ccccc7c6c45)cc3c12.O[B]Oc1cccc2sc3ccc(-c4ccc5oc6ccc7ccccc7c6c5c4)cc3c12
InChIInChI=1S/C28H16BO4.2C28H16BO3S/c30-29-33-25-10-4-9-22-26(25)20-15-17(12-13-21(20)31-22)19-7-3-8-23-28(19)27-18-6-2-1-5-16(18)11-14-24(27)32-23;30-29-32-23-13-6-12-19-18-10-5-11-20(26(18)31-27(19)23)22-15-16-7-1-2-8-17(16)25-21-9-3-4-14-24(21)33-28(22)25;30-29-32-24-6-3-7-26-28(24)21-15-18(10-13-25(21)33-26)17-9-11-22-20(14-17)27-19-5-2-1-4-16(19)8-12-23(27)31-22/h3*1-15,30H
InChIKeyRDVMIEZVQUQCJH-UHFFFAOYSA-N
MW1313.87 g/mol
LogP22.57
Rot. Bonds9

About CID 165069093

CID 165069093 (PubChem CID 165069093) has the molecular formula C84H48B3O10S2 and a molecular weight of 1313.87 g/mol.

Molecular Properties

Compound NameCID 165069093
PubChem CID165069093
Molecular FormulaC84H48B3O10S2
Molecular Weight1313.87 g/mol
Exact Mass1313.30
IUPAC Name—
SMILESO[B]Oc1cccc2c1oc1c(-c3cc4ccccc4c4c3sc3ccccc34)cccc12.O[B]Oc1cccc2oc3ccc(-c4cccc5oc6ccc7ccccc7c6c45)cc3c12.O[B]Oc1cccc2sc3ccc(-c4ccc5oc6ccc7ccccc7c6c5c4)cc3c12
InChIInChI=1S/C28H16BO4.2C28H16BO3S/c30-29-33-25-10-4-9-22-26(25)20-15-17(12-13-21(20)31-22)19-7-3-8-23-28(19)27-18-6-2-1-5-16(18)11-14-24(27)32-23;30-29-32-23-13-6-12-19-18-10-5-11-20(26(18)31-27(19)23)22-15-16-7-1-2-8-17(16)25-21-9-3-4-14-24(21)33-28(22)25;30-29-32-24-6-3-7-26-28(24)21-15-18(10-13-25(21)33-26)17-9-11-22-20(14-17)27-19-5-2-1-4-16(19)8-12-23(27)31-22/h3*1-15,30H
InChIKeyRDVMIEZVQUQCJH-UHFFFAOYSA-N
XLogP22.57
TPSA140.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.87
LogP ≤ 522.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 164799886
CID 164799886
CID 158144962
CID 158144962
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 172508784
N-naphtho[2,1-b][1]benzothiol-10-yl-9-phenanthren-2-yl-N-phenyldibenzofuran-2-amine
CID 172508793
2-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(6-naphthalen-1-yldibenzofuran-1-yl)-6-triphenylen-2-yl-1,3,5-triazine;2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9-phenyldibenzofuran-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-4-(9-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-naphthalen-2-yl-4-[3-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 158452103
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508758
1-dibenzothiophen-4-yl-7-[7-[8-(6-dibenzothiophen-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]dibenzothiophen-3-yl]dibenzofuran
CID 137466636
N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline;N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-1-yl)phenyl]phenyl]aniline;4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158694550
2-(3-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzofuran-10-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4-naphtho[2,1-b][1]benzofuran-5-yl-6-phenyl-1,3,5-triazine;2-(8-naphthalen-2-yldibenzothiophen-1-yl)-4-naphtho[2,1-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazine
CID 165055091
N-[4-(9-oxa-17-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-4-amine
CID 149005427
5-(10-dibenzothiophen-4-yl-2-naphthalen-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163526877
5-(10-dibenzothiophen-4-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314377

Frequently Asked Questions

What is the IUPAC name of CID 165069093?
The IUPAC name of CID 165069093 (CID 165069093) is not available.
What is the SMILES notation for CID 165069093?
The canonical SMILES for CID 165069093 is O[B]Oc1cccc2c1oc1c(-c3cc4ccccc4c4c3sc3ccccc34)cccc12.O[B]Oc1cccc2oc3ccc(-c4cccc5oc6ccc7ccccc7c6c45)cc3c12.O[B]Oc1cccc2sc3ccc(-c4ccc5oc6ccc7ccccc7c6c5c4)cc3c12.
What is the InChIKey of CID 165069093?
The InChIKey is RDVMIEZVQUQCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BO4.2C28H16BO3S/c30-29-33-25-10-4-9-22-26(25)20-15-17(12-13-21(20)31-22)19-7-3-8-23-28(19)27-18-6-2-1-5-16(18)11-14-24(27)32-23;30-29-32-23-13-6-12-19-18-10-5-11-20(26(18)31-27(19)23)22-15-16-7-1-2-8-17(16)25-21-9-3-4-14-24(21)33-28(22)25;30-29-32-24-6-3-7-26-28(24)21-15-18(10-13-25(21)33-26)17-9-11-22-20(14-17)27-19-5-2-1-4-16(19)8-12-23(27)31-22/h3*1-15,30H.
What are the key properties of CID 165069093?
CID 165069093 has a molecular weight of 1313.87 g/mol, XLogP of 22.57, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165069093 is sourced from PubChem (CID 165069093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).