N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine

About N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine

N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine (PubChem CID 174265950) has the molecular formula C61H61BN2OS2 and a molecular weight of 913.12 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine.

Molecular Properties

Compound Name	N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine
PubChem CID	174265950
Molecular Formula	C61H61BN2OS2
Molecular Weight	913.12 g/mol
Exact Mass	912.43
IUPAC Name	N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine
SMILES	Cc1cc2c3c(c1)N(c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c1)sc1ccccc14)c1ccc(C(C)(C)C)cc1B3c1sc3ccc(C(C)(C)C)cc3c1O2
InChI	InChI=1S/C61H61BN2OS2/c1-36-30-49-55-50(31-36)65-56-45-32-39(60(8,9)10)23-29-52(45)67-57(56)62(55)46-33-40(61(11,12)13)22-28-47(46)64(49)43-34-48(54-44-16-14-15-17-51(44)66-53(54)35-43)63(41-24-18-37(19-25-41)58(2,3)4)42-26-20-38(21-27-42)59(5,6)7/h14-35H,1-13H3
InChIKey	LGTHTSPJZZQHMD-UHFFFAOYSA-N
XLogP	16.64
TPSA	15.71 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.12
LogP ≤ 5	16.64
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 N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine (CID 174265950) is N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine is Cc1cc2c3c(c1)N(c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c1)sc1ccccc14)c1ccc(C(C)(C)C)cc1B3c1sc3ccc(C(C)(C)C)cc3c1O2.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine?

The InChIKey is LGTHTSPJZZQHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61BN2OS2/c1-36-30-49-55-50(31-36)65-56-45-32-39(60(8,9)10)23-29-52(45)67-57(56)62(55)46-33-40(61(11,12)13)22-28-47(46)64(49)43-34-48(54-44-16-14-15-17-51(44)66-53(54)35-43)63(41-24-18-37(19-25-41)58(2,3)4)42-26-20-38(21-27-42)59(5,6)7/h14-35H,1-13H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine?

N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine has a molecular weight of 913.12 g/mol, XLogP of 16.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-3-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)dibenzothiophen-1-amine is sourced from PubChem (CID 174265950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).