N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine

C79H82BN3O — CID 174124064

About N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine

N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine (PubChem CID 174124064) has the molecular formula C79H82BN3O and a molecular weight of 1100.36 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine
• PubChem CID: 174124064
• Molecular Formula: C79H82BN3O
• Molecular Weight: 1100.36 g/mol
• Exact Mass: 1099.66
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine
• SMILES: Cc1cc2c(cc1N1c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3B3c4c(cc(-c5ccccc5)cc41)-c1c(ccc4oc5ccccc5c14)N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C79H82BN3O/c1-49-43-61-63(79(14,15)42-41-77(61,10)11)48-67(49)82-65-36-34-56(81(54-29-25-52(26-30-54)74(2,3)4)55-31-27-53(28-32-55)75(5,6)7)47-64(65)80-73-59(44-51(45-68(73)82)50-21-17-16-18-22-50)71-66(37-38-70-72(71)58-23-19-20-24-69(58)84-70)83(80)57-33-35-60-62(46-57)78(12,13)40-39-76(60,8)9/h16-38,43-48H,39-42H2,1-15H3
• InChIKey: DYFHSYDDMUUUEB-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.36
LogP ≤ 5	21.03
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,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine (CID 174124064) is N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine is Cc1cc2c(cc1N1c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3B3c4c(cc(-c5ccccc5)cc41)-c1c(ccc4oc5ccccc5c14)N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine?

The InChIKey is DYFHSYDDMUUUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H82BN3O/c1-49-43-61-63(79(14,15)42-41-77(61,10)11)48-67(49)82-65-36-34-56(81(54-29-25-52(26-30-54)74(2,3)4)55-31-27-53(28-32-55)75(5,6)7)47-64(65)80-73-59(44-51(45-68(73)82)50-21-17-16-18-22-50)71-66(37-38-70-72(71)58-23-19-20-24-69(58)84-70)83(80)57-33-35-60-62(46-57)78(12,13)40-39-76(60,8)9/h16-38,43-48H,39-42H2,1-15H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine?

N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine has a molecular weight of 1100.36 g/mol, XLogP of 21.03, 6 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)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine is sourced from PubChem (CID 174124064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).