14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C47H37B2NS — CID 153276159

IUPAC14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1cc(C)c(B2c3ccccc3B(c3c(C)cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)cc3C)c3ccccc32)c(C)c1
InChIInChI=1S/C47H37B2NS/c1-28-24-29(2)46(30(3)25-28)48-36-16-8-10-18-38(36)49(39-19-11-9-17-37(39)48)47-31(4)26-33(27-32(47)5)50-40-20-12-6-14-34(40)44-41(50)22-23-43-45(44)35-15-7-13-21-42(35)51-43/h6-27H,1-5H3
InChIKeyFKOFELWEZZJPRB-UHFFFAOYSA-N
MW669.51 g/mol
LogP8.04
Rot. Bonds3

About 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 153276159) has the molecular formula C47H37B2NS and a molecular weight of 669.51 g/mol. Its IUPAC name is 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID153276159
Molecular FormulaC47H37B2NS
Molecular Weight669.51 g/mol
Exact Mass669.28
IUPAC Name14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1cc(C)c(B2c3ccccc3B(c3c(C)cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)cc3C)c3ccccc32)c(C)c1
InChIInChI=1S/C47H37B2NS/c1-28-24-29(2)46(30(3)25-28)48-36-16-8-10-18-38(36)49(39-19-11-9-17-37(39)48)47-31(4)26-33(27-32(47)5)50-40-20-12-6-14-34(40)44-41(50)22-23-43-45(44)35-15-7-13-21-42(35)51-43/h6-27H,1-5H3
InChIKeyFKOFELWEZZJPRB-UHFFFAOYSA-N
XLogP8.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.51
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
14-(3-naphthalen-2-ylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166844629
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593675
diphenyl-(9-phenylcarbazol-3-yl)-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-λ4-sulfane
CID 170248955
18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
triphenyl-[3-[3-[3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)carbazol-9-yl]carbazol-9-yl]phenyl]silane
CID 166588745
14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593601
18-methyl-14-pyrimidin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 121287181
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589
14-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129200115
2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167453282

Frequently Asked Questions

What is the IUPAC name of 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 153276159) is 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cc1cc(C)c(B2c3ccccc3B(c3c(C)cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)cc3C)c3ccccc32)c(C)c1.
What is the InChIKey of 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is FKOFELWEZZJPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37B2NS/c1-28-24-29(2)46(30(3)25-28)48-36-16-8-10-18-38(36)49(39-19-11-9-17-37(39)48)47-31(4)26-33(27-32(47)5)50-40-20-12-6-14-34(40)44-41(50)22-23-43-45(44)35-15-7-13-21-42(35)51-43/h6-27H,1-5H3.
What are the key properties of 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 669.51 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3,5-dimethyl-4-[10-(2,4,6-trimethylphenyl)boranthren-5-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 153276159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).