N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine

C66H50BN3O2 — CID 174130188

About N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),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-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine (PubChem CID 174130188) has the molecular formula C66H50BN3O2 and a molecular weight of 927.96 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),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-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine
• PubChem CID: 174130188
• Molecular Formula: C66H50BN3O2
• Molecular Weight: 927.96 g/mol
• Exact Mass: 927.40
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),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(cc5oc6ccccc6c5c4-3)-n3c4ccc5ccccc5c4c4cccc2c43)cc1
• InChI: InChI=1S/C66H50BN3O2/c1-65(2,3)40-26-30-42(31-27-40)68(43-32-28-41(29-33-43)66(4,5)6)44-34-35-48-54(37-44)70(53-22-14-19-47-46-17-9-11-23-56(46)72-64(47)53)67-51-21-13-20-50-59-45-16-8-7-15-39(45)25-36-52(59)69(63(50)51)55-38-58-60(61(48)62(55)67)49-18-10-12-24-57(49)71-58/h7-38H,1-6H3
• InChIKey: AJQHUKZPUMIKOU-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.96
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),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-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine (CID 174130188) is N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),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-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),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-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),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(cc5oc6ccccc6c5c4-3)-n3c4ccc5ccccc5c4c4cccc2c43)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine?

The InChIKey is AJQHUKZPUMIKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50BN3O2/c1-65(2,3)40-26-30-42(31-27-40)68(43-32-28-41(29-33-43)66(4,5)6)44-34-35-48-54(37-44)70(53-22-14-19-47-46-17-9-11-23-56(46)72-64(47)53)67-51-21-13-20-50-59-45-16-8-7-15-39(45)25-36-52(59)69(63(50)51)55-38-58-60(61(48)62(55)67)49-18-10-12-24-57(49)71-58/h7-38H,1-6H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),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-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine has a molecular weight of 927.96 g/mol, XLogP of 17.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine is sourced from PubChem (CID 174130188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).