17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

About 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (PubChem CID 163696952) has the molecular formula C63H72BN3OS and a molecular weight of 930.17 g/mol. Its IUPAC name is 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

Molecular Properties

Compound Name	17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
PubChem CID	163696952
Molecular Formula	C63H72BN3OS
Molecular Weight	930.17 g/mol
Exact Mass	929.55
IUPAC Name	17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
SMILES	CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4nc(-c5ccc6oc7ccc(C(C)(C)C)cc7c6c5)sc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1
InChI	InChI=1S/C63H72BN3OS/c1-58(2,3)38-24-27-53-47(35-38)46-28-37(22-26-52(46)68-53)56-65-55-57(69-56)67(45-33-42(62(13,14)15)30-43(34-45)63(16,17)18)51-21-19-20-50-54(51)64(55)48-36-39(59(4,5)6)23-25-49(48)66(50)44-31-40(60(7,8)9)29-41(32-44)61(10,11)12/h19-36H,1-18H3
InChIKey	PFEYJVYVYUTDIV-UHFFFAOYSA-N
XLogP	16.58
TPSA	32.51 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.17
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The IUPAC name of 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (CID 163696952) is 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

What is the SMILES notation for 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The canonical SMILES for 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4nc(-c5ccc6oc7ccc(C(C)(C)C)cc7c6c5)sc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The InChIKey is PFEYJVYVYUTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H72BN3OS/c1-58(2,3)38-24-27-53-47(35-38)46-28-37(22-26-52(46)68-53)56-65-55-57(69-56)67(45-33-42(62(13,14)15)30-43(34-45)63(16,17)18)51-21-19-20-50-54(51)64(55)48-36-39(59(4,5)6)23-25-49(48)66(50)44-31-40(60(7,8)9)29-41(32-44)61(10,11)12/h19-36H,1-18H3.

What are the key properties of 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene has a molecular weight of 930.17 g/mol, XLogP of 16.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-7,13-bis(3,5-ditert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is sourced from PubChem (CID 163696952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).