11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide

C48H29BO4S2 — CID 153293308

IUPAC11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
SMILESO=S1(=O)c2ccccc2B2c3ccccc3S(=O)(=O)c3cc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)cc1c32
InChIInChI=1S/C48H29BO4S2/c50-54(51)44-21-7-5-19-42(44)49-43-20-6-8-22-45(43)55(52,53)47-29-35(28-46(54)48(47)49)33-14-10-12-31(26-33)30-11-9-13-32(25-30)34-23-24-40-38-17-2-1-15-36(38)37-16-3-4-18-39(37)41(40)27-34/h1-29H
InChIKeyNXALVIXKHGMPQO-UHFFFAOYSA-N
MW744.70 g/mol
LogP8.96
Rot. Bonds3

About 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide

11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide (PubChem CID 153293308) has the molecular formula C48H29BO4S2 and a molecular weight of 744.70 g/mol. Its IUPAC name is 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide.

Molecular Properties

Compound Name11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
PubChem CID153293308
Molecular FormulaC48H29BO4S2
Molecular Weight744.70 g/mol
Exact Mass744.16
IUPAC Name11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
SMILESO=S1(=O)c2ccccc2B2c3ccccc3S(=O)(=O)c3cc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)cc1c32
InChIInChI=1S/C48H29BO4S2/c50-54(51)44-21-7-5-19-42(44)49-43-20-6-8-22-45(43)55(52,53)47-29-35(28-46(54)48(47)49)33-14-10-12-31(26-33)30-11-9-13-32(25-30)34-23-24-40-38-17-2-1-15-36(38)37-16-3-4-18-39(37)41(40)27-34/h1-29H
InChIKeyNXALVIXKHGMPQO-UHFFFAOYSA-N
XLogP8.96
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.70
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide with MolForge

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Related Compounds

11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
CID 153293362
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
5-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,14,22-trithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 153293358
3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol
CID 123819802
8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171740535
5-[3-(3-deuterio-5-triphenylen-2-ylphenyl)phenyl]-8,14,22-trithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 153293422
2,6-diphenyl-4-[4-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 139518099
10-phenyl-3-[3-(7-phenyltriphenylen-2-yl)phenyl]benzo[b][1,4]benzoxaborinine
CID 142356727
2-(3-naphthalen-2-yl-5-triphenylen-2-ylphenyl)triphenylene
CID 123747688
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979

Frequently Asked Questions

What is the IUPAC name of 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide?
The IUPAC name of 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide (CID 153293308) is 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide.
What is the SMILES notation for 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide?
The canonical SMILES for 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide is O=S1(=O)c2ccccc2B2c3ccccc3S(=O)(=O)c3cc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)cc1c32.
What is the InChIKey of 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide?
The InChIKey is NXALVIXKHGMPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29BO4S2/c50-54(51)44-21-7-5-19-42(44)49-43-20-6-8-22-45(43)55(52,53)47-29-35(28-46(54)48(47)49)33-14-10-12-31(26-33)30-11-9-13-32(25-30)34-23-24-40-38-17-2-1-15-36(38)37-16-3-4-18-39(37)41(40)27-34/h1-29H.
What are the key properties of 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide?
11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide has a molecular weight of 744.70 g/mol, XLogP of 8.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide is sourced from PubChem (CID 153293308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).