N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine

C69H56BN3O — CID 174127772

About N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine

N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine (PubChem CID 174127772) has the molecular formula C69H56BN3O and a molecular weight of 954.04 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine
• PubChem CID: 174127772
• Molecular Formula: C69H56BN3O
• Molecular Weight: 954.04 g/mol
• Exact Mass: 953.45
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)B2c4c-3cc3c(c4-n4c5ccc6ccccc6c5c5cccc2c54)-c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C69H56BN3O/c1-67(2,3)42-28-32-44(33-29-42)71(45-34-30-43(31-35-45)68(4,5)6)46-36-37-48-53-40-55-62(51-20-11-13-23-54(51)69(55,7)8)65-63(53)70(73(59(48)39-46)58-25-16-21-50-49-19-12-14-26-60(49)74-66(50)58)56-24-15-22-52-61-47-18-10-9-17-41(47)27-38-57(61)72(65)64(52)56/h9-40H,1-8H3
• InChIKey: VMDZHXCIOWYHLY-UHFFFAOYSA-N
• XLogP: 17.45
• 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	954.04
LogP ≤ 5	17.45
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-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine (CID 174127772) is N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)B2c4c-3cc3c(c4-n4c5ccc6ccccc6c5c5cccc2c54)-c2ccccc2C3(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine?

The InChIKey is VMDZHXCIOWYHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H56BN3O/c1-67(2,3)42-28-32-44(33-29-42)71(45-34-30-43(31-35-45)68(4,5)6)46-36-37-48-53-40-55-62(51-20-11-13-23-54(51)69(55,7)8)65-63(53)70(73(59(48)39-46)58-25-16-21-50-49-19-12-14-26-60(49)74-66(50)58)56-24-15-22-52-61-47-18-10-9-17-41(47)27-38-57(61)72(65)64(52)56/h9-40H,1-8H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine?

N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine has a molecular weight of 954.04 g/mol, XLogP of 17.45, 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-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine is sourced from PubChem (CID 174127772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).