N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine

C85H98BN3S — CID 167393799

About N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine

N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine (PubChem CID 167393799) has the molecular formula C85H98BN3S and a molecular weight of 1204.62 g/mol. Its IUPAC name is N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine.

Molecular Properties

• Compound Name: N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
• PubChem CID: 167393799
• Molecular Formula: C85H98BN3S
• Molecular Weight: 1204.62 g/mol
• Exact Mass: 1203.76
• IUPAC Name: N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N(c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c1ccc2sc3ccccc3c2c1
• InChI: InChI=1S/C85H98BN3S/c1-51-41-52(77(2,3)4)25-31-69(51)87(53-28-32-75-58(42-53)57-23-21-22-24-74(57)90-75)56-45-72-76-73(46-56)89(55-27-30-60-62(44-55)81(11,12)36-34-79(60,7)8)71-50-66-64(83(15,16)38-40-85(66,19)20)48-68(71)86(76)67-47-63-65(84(17,18)39-37-82(63,13)14)49-70(67)88(72)54-26-29-59-61(43-54)80(9,10)35-33-78(59,5)6/h21-32,41-50H,33-40H2,1-20H3
• InChIKey: NNZSWKOMQKFNNL-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.62
LogP ≤ 5	22.61
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 N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The IUPAC name of N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine (CID 167393799) is N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine.

What is the SMILES notation for N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The canonical SMILES for N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine is Cc1cc(C(C)(C)C)ccc1N(c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c1ccc2sc3ccccc3c2c1.

What is the InChIKey of N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The InChIKey is NNZSWKOMQKFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H98BN3S/c1-51-41-52(77(2,3)4)25-31-69(51)87(53-28-32-75-58(42-53)57-23-21-22-24-74(57)90-75)56-45-72-76-73(46-56)89(55-27-30-60-62(44-55)81(11,12)36-34-79(60,7)8)71-50-66-64(83(15,16)38-40-85(66,19)20)48-68(71)86(76)67-47-63-65(84(17,18)39-37-82(63,13)14)49-70(67)88(72)54-26-29-59-61(43-54)80(9,10)35-33-78(59,5)6/h21-32,41-50H,33-40H2,1-20H3.

What are the key properties of N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine has a molecular weight of 1204.62 g/mol, XLogP of 22.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-2-methylphenyl)-N-dibenzothiophen-2-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine is sourced from PubChem (CID 167393799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).