16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane

C45H51BN2S — CID 139193126

IUPAC16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2[B-](c1ccccc1)(c1ccccc1)[n+]1c-3sc2ccccc21.CCCCCC
InChIInChI=1S/C39H37BN2S.C6H14/c1-38(2,3)26-21-22-33-30(23-26)31-24-27(39(4,5)6)25-32-36(31)41(33)40(28-15-9-7-10-16-28,29-17-11-8-12-18-29)42-34-19-13-14-20-35(34)43-37(32)42;1-3-5-6-4-2/h7-25H,1-6H3;3-6H2,1-2H3
InChIKeyQOLQSTQQUGQYOJ-UHFFFAOYSA-N
MW662.80 g/mol
LogP11.11
Rot. Bonds5

About 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane

16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane (PubChem CID 139193126) has the molecular formula C45H51BN2S and a molecular weight of 662.80 g/mol. Its IUPAC name is 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane.

Molecular Properties

Compound Name16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane
PubChem CID139193126
Molecular FormulaC45H51BN2S
Molecular Weight662.80 g/mol
Exact Mass662.39
IUPAC Name16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2[B-](c1ccccc1)(c1ccccc1)[n+]1c-3sc2ccccc21.CCCCCC
InChIInChI=1S/C39H37BN2S.C6H14/c1-38(2,3)26-21-22-33-30(23-26)31-24-27(39(4,5)6)25-32-36(31)41(33)40(28-15-9-7-10-16-28,29-17-11-8-12-18-29)42-34-19-13-14-20-35(34)43-37(32)42;1-3-5-6-4-2/h7-25H,1-6H3;3-6H2,1-2H3
InChIKeyQOLQSTQQUGQYOJ-UHFFFAOYSA-N
XLogP11.11
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-2-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)benzo[d]thiazole
CID 11603194
2-Benzothiazol-2-yl-quinoline
CID 699802
3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]-1,3-benzothiazole
CID 6301155
2-[(2,4-Diphenyl-3-quinolyl)sulfanyl]-1,3-benzothiazole
CID 56641749
2-[[4-Phenyl-2-(p-tolyl)-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641872
2-[[2-(2-Naphthyl)-4-phenyl-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641876
2-[[4-Phenyl-2-(4-phenylphenyl)-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56642000
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172469230
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 122215852
2-[5-(3,6-Ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole
CID 102218225
2-(9-Ethylcarbazol-3-yl)-5-fluoro-1,3-benzothiazole
CID 155929739

Frequently Asked Questions

What is the IUPAC name of 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane?
The IUPAC name of 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane (CID 139193126) is 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane.
What is the SMILES notation for 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane?
The canonical SMILES for 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2[B-](c1ccccc1)(c1ccccc1)[n+]1c-3sc2ccccc21.CCCCCC.
What is the InChIKey of 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane?
The InChIKey is QOLQSTQQUGQYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37BN2S.C6H14/c1-38(2,3)26-21-22-33-30(23-26)31-24-27(39(4,5)6)25-32-36(31)41(33)40(28-15-9-7-10-16-28,29-17-11-8-12-18-29)42-34-19-13-14-20-35(34)43-37(32)42;1-3-5-6-4-2/h7-25H,1-6H3;3-6H2,1-2H3.
What are the key properties of 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane?
16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane has a molecular weight of 662.80 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,21-ditert-butyl-11,11-diphenyl-3-thia-12-aza-10-azonia-11-boranuidahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1(22),2(10),4,6,8,13(18),14,16,19(23),20-decaene;hexane is sourced from PubChem (CID 139193126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).