N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine

C69H64BN3O — CID 174130264

About N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine

N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine (PubChem CID 174130264) has the molecular formula C69H64BN3O and a molecular weight of 962.10 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine
• PubChem CID: 174130264
• Molecular Formula: C69H64BN3O
• Molecular Weight: 962.10 g/mol
• Exact Mass: 961.51
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine
• SMILES: Cc1cc2c(cc1N1B3c4c(cc5c(oc6ccccc65)c4-n4c5cc6ccccc6cc5c5cccc3c54)-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C69H64BN3O/c1-41-35-55-56(69(10,11)34-33-68(55,8)9)40-59(41)73-58-32-31-48(71(46-27-23-44(24-28-46)66(2,3)4)47-29-25-45(26-30-47)67(5,6)7)38-52(58)53-39-54-49-19-14-15-22-61(49)74-65(54)64-62(53)70(73)57-21-16-20-50-51-36-42-17-12-13-18-43(42)37-60(51)72(64)63(50)57/h12-32,35-40H,33-34H2,1-11H3
• InChIKey: OOHKETYIARMYOA-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.10
LogP ≤ 5	17.80
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)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine (CID 174130264) is N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine is Cc1cc2c(cc1N1B3c4c(cc5c(oc6ccccc65)c4-n4c5cc6ccccc6cc5c5cccc3c54)-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc31)C(C)(C)CCC2(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine?

The InChIKey is OOHKETYIARMYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H64BN3O/c1-41-35-55-56(69(10,11)34-33-68(55,8)9)40-59(41)73-58-32-31-48(71(46-27-23-44(24-28-46)66(2,3)4)47-29-25-45(26-30-47)67(5,6)7)38-52(58)53-39-54-49-19-14-15-22-61(49)74-65(54)64-62(53)70(73)57-21-16-20-50-51-36-42-17-12-13-18-43(42)37-60(51)72(64)63(50)57/h12-32,35-40H,33-34H2,1-11H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine?

N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine has a molecular weight of 962.10 g/mol, XLogP of 17.80, 4 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)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine is sourced from PubChem (CID 174130264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).