12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine

C65H68BN3O — CID 164770960

About 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine

12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine (PubChem CID 164770960) has the molecular formula C65H68BN3O and a molecular weight of 918.09 g/mol. Its IUPAC name is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine.

Molecular Properties

• Compound Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine
• PubChem CID: 164770960
• Molecular Formula: C65H68BN3O
• Molecular Weight: 918.09 g/mol
• Exact Mass: 917.55
• IUPAC Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine
• SMILES: Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c1cc(C(C)(C)C)cc4-n1c4oc5ccccc5c4c4cccc3c41)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C65H68BN3O/c1-39-34-48-49(65(13,14)33-32-64(48,11)12)38-52(39)68-53-37-45(67(43-26-22-40(23-27-43)61(2,3)4)44-28-24-41(25-29-44)62(5,6)7)30-31-50(53)66-51-20-17-19-47-57-46-18-15-16-21-56(46)70-60(57)69(59(47)51)55-36-42(63(8,9)10)35-54(68)58(55)66/h15-31,34-38H,32-33H2,1-14H3
• InChIKey: APKTYXZIQGDDDM-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.09
LogP ≤ 5	16.16
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 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The IUPAC name of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine (CID 164770960) is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine.

What is the SMILES notation for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The canonical SMILES for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine is Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c1cc(C(C)(C)C)cc4-n1c4oc5ccccc5c4c4cccc3c41)C(C)(C)CCC2(C)C.

What is the InChIKey of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

The InChIKey is APKTYXZIQGDDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H68BN3O/c1-39-34-48-49(65(13,14)33-32-64(48,11)12)38-52(39)68-53-37-45(67(43-26-22-40(23-27-43)61(2,3)4)44-28-24-41(25-29-44)62(5,6)7)30-31-50(53)66-51-20-17-19-47-57-46-18-15-16-21-56(46)70-60(57)69(59(47)51)55-36-42(63(8,9)10)35-54(68)58(55)66/h15-31,34-38H,32-33H2,1-14H3.

What are the key properties of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine?

12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine has a molecular weight of 918.09 g/mol, XLogP of 16.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-oxa-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaen-6-amine is sourced from PubChem (CID 164770960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).