23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine

C73H78BN3O — CID 174130232

About 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine

23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine (PubChem CID 174130232) has the molecular formula C73H78BN3O and a molecular weight of 1024.26 g/mol. Its IUPAC name is 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine.

Molecular Properties

• Compound Name: 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine
• PubChem CID: 174130232
• Molecular Formula: C73H78BN3O
• Molecular Weight: 1024.26 g/mol
• Exact Mass: 1023.62
• IUPAC Name: 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine
• SMILES: Cc1cc2c(cc1N1B3c4c(cc5c(oc6ccccc65)c4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc3c54)-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C73H78BN3O/c1-43-36-57-58(73(16,17)35-34-72(57,14)15)42-61(43)77-62-40-50(75(48-27-22-44(23-28-48)68(2,3)4)49-29-24-45(25-30-49)69(5,6)7)31-32-51(62)54-41-56-52-20-18-19-21-63(52)78-67(56)66-64(54)74(77)59-39-47(71(11,12)13)38-55-53-37-46(70(8,9)10)26-33-60(53)76(66)65(55)59/h18-33,36-42H,34-35H2,1-17H3
• InChIKey: PYNBWVDQUKUPRE-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.26
LogP ≤ 5	19.24
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 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine?

The IUPAC name of 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine (CID 174130232) is 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine.

What is the SMILES notation for 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine?

The canonical SMILES for 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine is Cc1cc2c(cc1N1B3c4c(cc5c(oc6ccccc65)c4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc3c54)-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc31)C(C)(C)CCC2(C)C.

What is the InChIKey of 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine?

The InChIKey is PYNBWVDQUKUPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78BN3O/c1-43-36-57-58(73(16,17)35-34-72(57,14)15)42-61(43)77-62-40-50(75(48-27-22-44(23-28-48)68(2,3)4)49-29-24-45(25-30-49)69(5,6)7)31-32-51(62)54-41-56-52-20-18-19-21-63(52)78-67(56)66-64(54)74(77)59-39-47(71(11,12)13)38-55-53-37-46(70(8,9)10)26-33-60(53)76(66)65(55)59/h18-33,36-42H,34-35H2,1-17H3.

What are the key properties of 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine?

23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine has a molecular weight of 1024.26 g/mol, XLogP of 19.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23,28-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1,4,6,8,10,12(33),13(18),14,16,21,23,25(34),26(31),27,29-pentadecaen-16-amine is sourced from PubChem (CID 174130232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).