16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine

C76H57BN4O2 — CID 174137120

About 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine

16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine (PubChem CID 174137120) has the molecular formula C76H57BN4O2 and a molecular weight of 1069.13 g/mol. Its IUPAC name is 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine.

Molecular Properties

• Compound Name: 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine
• PubChem CID: 174137120
• Molecular Formula: C76H57BN4O2
• Molecular Weight: 1069.13 g/mol
• Exact Mass: 1068.46
• IUPAC Name: 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine
• SMILES: CCCCc1ccc(N2c3cc4c(cc3B3c5c(cc(N(c6ccccc6)c6ccccc6)cc52)-c2cc(N(c5ccccc5)c5ccccc5)ccc2N3c2ccccc2-c2ccccc2)Oc2ccccc2O4)c(-c2ccccc2)c1
• InChI: InChI=1S/C76H57BN4O2/c1-2-3-26-53-43-45-67(63(47-53)55-29-12-5-13-30-55)80-70-52-75-74(82-72-41-24-25-42-73(72)83-75)51-66(70)77-76-65(49-61(50-71(76)80)79(58-35-18-8-19-36-58)59-37-20-9-21-38-59)64-48-60(78(56-31-14-6-15-32-56)57-33-16-7-17-34-57)44-46-69(64)81(77)68-40-23-22-39-62(68)54-27-10-4-11-28-54/h4-25,27-52H,2-3,26H2,1H3
• InChIKey: CGJOEDMSZORLDP-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.13
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine?

The IUPAC name of 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine (CID 174137120) is 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine.

What is the SMILES notation for 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine?

The canonical SMILES for 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine is CCCCc1ccc(N2c3cc4c(cc3B3c5c(cc(N(c6ccccc6)c6ccccc6)cc52)-c2cc(N(c5ccccc5)c5ccccc5)ccc2N3c2ccccc2-c2ccccc2)Oc2ccccc2O4)c(-c2ccccc2)c1.

What is the InChIKey of 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine?

The InChIKey is CGJOEDMSZORLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H57BN4O2/c1-2-3-26-53-43-45-67(63(47-53)55-29-12-5-13-30-55)80-70-52-75-74(82-72-41-24-25-42-73(72)83-75)51-66(70)77-76-65(49-61(50-71(76)80)79(58-35-18-8-19-36-58)59-37-20-9-21-38-59)64-48-60(78(56-31-14-6-15-32-56)57-33-16-7-17-34-57)44-46-69(64)81(77)68-40-23-22-39-62(68)54-27-10-4-11-28-54/h4-25,27-52H,2-3,26H2,1H3.

What are the key properties of 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine?

16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine has a molecular weight of 1069.13 g/mol, XLogP of 19.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine is sourced from PubChem (CID 174137120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).