18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine

C73H82BN3O — CID 167384945

About 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine

18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine (PubChem CID 167384945) has the molecular formula C73H82BN3O and a molecular weight of 1028.29 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167384945
• Molecular Formula: C73H82BN3O
• Molecular Weight: 1028.29 g/mol
• Exact Mass: 1027.66
• IUPAC Name: 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccc4c(c2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2oc3cc4c(cc3c21)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C73H82BN3O/c1-45-39-46(67(2,3)4)27-32-58(45)77-60-42-50(75(47-23-19-17-20-24-47)48-25-21-18-22-26-48)41-59-63(60)74(66-64(77)51-43-55-56(44-61(51)78-66)72(13,14)36-35-71(55,11)12)57-31-30-53-62(73(15,16)38-37-69(53,7)8)65(57)76(59)49-28-29-52-54(40-49)70(9,10)34-33-68(52,5)6/h17-32,39-44H,33-38H2,1-16H3
• InChIKey: ANINELVNZANEKY-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.29
LogP ≤ 5	18.64
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 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine (CID 167384945) is 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine is Cc1cc(C(C)(C)C)ccc1N1c2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccc4c(c2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2oc3cc4c(cc3c21)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The InChIKey is ANINELVNZANEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H82BN3O/c1-45-39-46(67(2,3)4)27-32-58(45)77-60-42-50(75(47-23-19-17-20-24-47)48-25-21-18-22-26-48)41-59-63(60)74(66-64(77)51-43-55-56(44-61(51)78-66)72(13,14)36-35-71(55,11)12)57-31-30-53-62(73(15,16)38-37-69(53,7)8)65(57)76(59)49-28-29-52-54(40-49)70(9,10)34-33-68(52,5)6/h17-32,39-44H,33-38H2,1-16H3.

What are the key properties of 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1028.29 g/mol, XLogP of 18.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-methylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167384945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).