28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene

About 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene

28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene (PubChem CID 140834998) has the molecular formula C42H25BN2S and a molecular weight of 600.56 g/mol. Its IUPAC name is 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene.

Molecular Properties

Compound Name	28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
PubChem CID	140834998
Molecular Formula	C42H25BN2S
Molecular Weight	600.56 g/mol
Exact Mass	600.18
IUPAC Name	28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
SMILES	c1ccc(-n2c3ccccc3c3cc4sc5cc6c(cc5c4cc32)-c2ccccc2B2c3ccccc3-c3ccccc3N26)cc1
InChI	InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-37-20-10-6-17-30(37)32-24-41-34(23-39(32)44)33-22-31-28-15-5-9-19-36(28)43-35-18-8-4-14-27(35)29-16-7-11-21-38(29)45(43)40(31)25-42(33)46-41/h1-25H
InChIKey	GAKYJTBKNOHYHV-UHFFFAOYSA-N
XLogP	10.06
TPSA	8.17 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	10.06
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 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene?

The IUPAC name of 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene (CID 140834998) is 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene.

What is the SMILES notation for 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene?

The canonical SMILES for 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene is c1ccc(-n2c3ccccc3c3cc4sc5cc6c(cc5c4cc32)-c2ccccc2B2c3ccccc3-c3ccccc3N26)cc1.

What is the InChIKey of 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene?

The InChIKey is GAKYJTBKNOHYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-37-20-10-6-17-30(37)32-24-41-34(23-39(32)44)33-22-31-28-15-5-9-19-36(28)43-35-18-8-4-14-27(35)29-16-7-11-21-38(29)45(43)40(31)25-42(33)46-41/h1-25H.

What are the key properties of 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene?

28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene has a molecular weight of 600.56 g/mol, XLogP of 10.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene is sourced from PubChem (CID 140834998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).