N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine

About N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine

N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine (PubChem CID 174265947) has the molecular formula C62H67BN2OS and a molecular weight of 899.11 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine.

Molecular Properties

Compound Name	N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine
PubChem CID	174265947
Molecular Formula	C62H67BN2OS
Molecular Weight	899.11 g/mol
Exact Mass	898.51
IUPAC Name	N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine
SMILES	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5Oc5cc(C(C)(C)C)cc3c54)cc3sc4ccccc4c23)cc1
InChI	InChI=1S/C62H67BN2OS/c1-58(2,3)38-20-26-43(27-21-38)64(44-28-22-39(23-29-44)59(4,5)6)50-36-45(37-55-56(50)46-18-16-17-19-54(46)67-55)65-49-30-24-40(60(7,8)9)32-47(49)63-48-33-41(61(10,11)12)25-31-52(48)66-53-35-42(62(13,14)15)34-51(65)57(53)63/h16-37H,1-15H3
InChIKey	VUIPOEINKZGBFO-UHFFFAOYSA-N
XLogP	16.42
TPSA	15.71 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.11
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine (CID 174265947) is N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5Oc5cc(C(C)(C)C)cc3c54)cc3sc4ccccc4c23)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine?

The InChIKey is VUIPOEINKZGBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67BN2OS/c1-58(2,3)38-20-26-43(27-21-38)64(44-28-22-39(23-29-44)59(4,5)6)50-36-45(37-55-56(50)46-18-16-17-19-54(46)67-55)65-49-30-24-40(60(7,8)9)32-47(49)63-48-33-41(61(10,11)12)25-31-52(48)66-53-35-42(62(13,14)15)34-51(65)57(53)63/h16-37H,1-15H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine?

N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine has a molecular weight of 899.11 g/mol, XLogP of 16.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzothiophen-1-amine is sourced from PubChem (CID 174265947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).