15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

C66H73BN2OS — CID 163898749

About 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (PubChem CID 163898749) has the molecular formula C66H73BN2OS and a molecular weight of 953.20 g/mol. Its IUPAC name is 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• PubChem CID: 163898749
• Molecular Formula: C66H73BN2OS
• Molecular Weight: 953.20 g/mol
• Exact Mass: 952.55
• IUPAC Name: 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1cccc4sc5ccccc5c14)c1cc4c(cc1B3c1c(oc3cc5c(cc13)C(C)(C)CCC5(C)C)N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C66H73BN2OS/c1-60(2,3)38-31-51-58-52(32-38)69(49-20-18-22-55-56(49)40-19-16-17-21-54(40)71-55)50-36-46-45(64(10,11)28-29-65(46,12)13)35-48(50)67(58)57-41-34-44-47(66(14,15)30-27-63(44,8)9)37-53(41)70-59(57)68(51)39-23-24-42-43(33-39)62(6,7)26-25-61(42,4)5/h16-24,31-37H,25-30H2,1-15H3
• InChIKey: QHYIQXJEJRUMJT-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.20
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The IUPAC name of 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (CID 163898749) is 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

What is the SMILES notation for 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The canonical SMILES for 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is CC(C)(C)c1cc2c3c(c1)N(c1cccc4sc5ccccc5c14)c1cc4c(cc1B3c1c(oc3cc5c(cc13)C(C)(C)CCC5(C)C)N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The InChIKey is QHYIQXJEJRUMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H73BN2OS/c1-60(2,3)38-31-51-58-52(32-38)69(49-20-18-22-55-56(49)40-19-16-17-21-54(40)71-55)50-36-46-45(64(10,11)28-29-65(46,12)13)35-48(50)67(58)57-41-34-44-47(66(14,15)30-27-63(44,8)9)37-53(41)70-59(57)68(51)39-23-24-42-43(33-39)62(6,7)26-25-61(42,4)5/h16-24,31-37H,25-30H2,1-15H3.

What are the key properties of 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene has a molecular weight of 953.20 g/mol, XLogP of 17.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-dibenzothiophen-1-yl-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is sourced from PubChem (CID 163898749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).