30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene

C50H28B2F6N2S — CID 164813749

IUPAC30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene

SMILESFC(F)(F)c1ccc(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1

InChIInChI=1S/C50H28B2F6N2S/c53-49(54,55)33-21-24-39(34(27-33)50(56,57)58)59-40-17-9-7-15-35(40)51-37-25-31(29-11-3-1-4-12-29)19-22-41(37)60-42-23-20-32(30-13-5-2-6-14-30)26-38(42)52-36-16-8-10-18-44(36)61-45-28-43(59)46(51)48(60)47(45)52/h1-28H

InChIKeyWIQTWZSUVJBPEZ-UHFFFAOYSA-N

MW824.47 g/mol

LogP10.44

Rot. Bonds3

About 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene

30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene (PubChem CID 164813749) has the molecular formula C50H28B2F6N2S and a molecular weight of 824.47 g/mol. Its IUPAC name is 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene.

Molecular Properties

Compound Name	30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene
PubChem CID	164813749
Molecular Formula	C50H28B2F6N2S
Molecular Weight	824.47 g/mol
Exact Mass	824.21
IUPAC Name	30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene
SMILES	FC(F)(F)c1ccc(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1
InChI	InChI=1S/C50H28B2F6N2S/c53-49(54,55)33-21-24-39(34(27-33)50(56,57)58)59-40-17-9-7-15-35(40)51-37-25-31(29-11-3-1-4-12-29)19-22-41(37)60-42-23-20-32(30-13-5-2-6-14-30)26-38(42)52-36-16-8-10-18-44(36)61-45-28-43(59)46(51)48(60)47(45)52/h1-28H
InChIKey	WIQTWZSUVJBPEZ-UHFFFAOYSA-N
XLogP	10.44
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.47
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The IUPAC name of 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene (CID 164813749) is 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene.

What is the SMILES notation for 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The canonical SMILES for 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene is FC(F)(F)c1ccc(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1.

What is the InChIKey of 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The InChIKey is WIQTWZSUVJBPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28B2F6N2S/c53-49(54,55)33-21-24-39(34(27-33)50(56,57)58)59-40-17-9-7-15-35(40)51-37-25-31(29-11-3-1-4-12-29)19-22-41(37)60-42-23-20-32(30-13-5-2-6-14-30)26-38(42)52-36-16-8-10-18-44(36)61-45-28-43(59)46(51)48(60)47(45)52/h1-28H.

What are the key properties of 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

Where does this data come from?

All data for 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene is sourced from PubChem (CID 164813749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).