methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine

C140H129B3N6O4 — CID 165067009

About methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine

methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine (PubChem CID 165067009) has the molecular formula C140H129B3N6O4 and a molecular weight of 1992.05 g/mol. Its IUPAC name is methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine.

Molecular Properties

• Compound Name: methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine
• PubChem CID: 165067009
• Molecular Formula: C140H129B3N6O4
• Molecular Weight: 1992.05 g/mol
• Exact Mass: 1991.04
• IUPAC Name: methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine
• SMILES: C.C.CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Oc3cc(N(c4ccccc4)c4cc(Oc5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Oc3cc4c(cc32)B2c3ccccc3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C69H59B2N3O2.C69H62BN3O2.2CH4/c1-45(2)48-38-56(46(3)4)68(57(39-48)47(5)6)71-59-37-36-54(72(49-24-12-7-13-25-49)50-26-14-8-15-27-50)41-65(59)76-66-44-62-60(43-61(66)71)70-58-34-22-23-35-64(58)75-67-42-55(40-63(69(67)70)74(62)53-32-20-11-21-33-53)73(51-28-16-9-17-29-51)52-30-18-10-19-31-52;1-48(2)51-41-63(49(3)4)69(64(42-51)50(5)6)70-65-39-37-57(71(52-25-13-7-14-26-52)53-27-15-8-16-28-53)46-67(65)75-68-47-58(38-40-66(68)70)73(56-33-21-11-22-34-56)60-43-59(44-62(45-60)74-61-35-23-12-24-36-61)72(54-29-17-9-18-30-54)55-31-19-10-20-32-55;;/h7-47H,1-6H3;7-50H,1-6H3;2*1H4
• InChIKey: SDCQYBYHDONAPM-UHFFFAOYSA-N
• XLogP: 34.18
• TPSA: 56.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1992.05
LogP ≤ 5	34.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine?

The IUPAC name of methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine (CID 165067009) is methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine.

What is the SMILES notation for methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine?

The canonical SMILES for methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine is C.C.CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Oc3cc(N(c4ccccc4)c4cc(Oc5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)ccc32)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Oc3cc4c(cc32)B2c3ccccc3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)c(C(C)C)c1.

What is the InChIKey of methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine?

The InChIKey is SDCQYBYHDONAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59B2N3O2.C69H62BN3O2.2CH4/c1-45(2)48-38-56(46(3)4)68(57(39-48)47(5)6)71-59-37-36-54(72(49-24-12-7-13-25-49)50-26-14-8-15-27-50)41-65(59)76-66-44-62-60(43-61(66)71)70-58-34-22-23-35-64(58)75-67-42-55(40-63(69(67)70)74(62)53-32-20-11-21-33-53)73(51-28-16-9-17-29-51)52-30-18-10-19-31-52;1-48(2)51-41-63(49(3)4)69(64(42-51)50(5)6)70-65-39-37-57(71(52-25-13-7-14-26-52)53-27-15-8-16-28-53)46-67(65)75-68-47-58(38-40-66(68)70)73(56-33-21-11-22-34-56)60-43-59(44-62(45-60)74-61-35-23-12-24-36-61)72(54-29-17-9-18-30-54)55-31-19-10-20-32-55;;/h7-47H,1-6H3;7-50H,1-6H3;2*1H4.

What are the key properties of methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine?

methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine has a molecular weight of 1992.05 g/mol, XLogP of 34.18, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;9-N,9-N,19-N,19-N,16-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,22-dioxa-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaene-9,19-diamine;3-N-[3-phenoxy-5-(N-phenylanilino)phenyl]-3-N,7-N,7-N-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinine-3,7-diamine is sourced from PubChem (CID 165067009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).