11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine

C102H63B2N7O2 — CID 167378121

About 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine

11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine (PubChem CID 167378121) has the molecular formula C102H63B2N7O2 and a molecular weight of 1440.30 g/mol. Its IUPAC name is 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine.

Molecular Properties

• Compound Name: 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine
• PubChem CID: 167378121
• Molecular Formula: C102H63B2N7O2
• Molecular Weight: 1440.30 g/mol
• Exact Mass: 1439.52
• IUPAC Name: 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2oc2ccccc25)c2ccccc2B4c2cc4c5cccc6c7cc8c(cc7n(c4cc2N3c2ccccc2)c56)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B8c2ccccc2N3c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C102H63B2N7O2/c1-7-30-64(31-8-1)105(65-32-9-2-10-33-65)70-56-92-98-94(58-70)109(86-52-28-46-76-72-42-19-25-54-96(72)112-101(76)86)84-50-23-21-48-80(84)103(98)82-60-78-74-44-27-45-75-79-61-83-91(63-89(79)111(100(74)75)88(78)62-90(82)107(92)68-38-15-5-16-39-68)108(69-40-17-6-18-41-69)93-57-71(106(66-34-11-3-12-35-66)67-36-13-4-14-37-67)59-95-99(93)104(83)81-49-22-24-51-85(81)110(95)87-53-29-47-77-73-43-20-26-55-97(73)113-102(77)87/h1-63H
• InChIKey: COYPWRZALGVZLS-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 50.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1440.30
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine?

The IUPAC name of 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine (CID 167378121) is 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine.

What is the SMILES notation for 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine?

The canonical SMILES for 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2oc2ccccc25)c2ccccc2B4c2cc4c5cccc6c7cc8c(cc7n(c4cc2N3c2ccccc2)c56)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B8c2ccccc2N3c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine?

The InChIKey is COYPWRZALGVZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H63B2N7O2/c1-7-30-64(31-8-1)105(65-32-9-2-10-33-65)70-56-92-98-94(58-70)109(86-52-28-46-76-72-42-19-25-54-96(72)112-101(76)86)84-50-23-21-48-80(84)103(98)82-60-78-74-44-27-45-75-79-61-83-91(63-89(79)111(100(74)75)88(78)62-90(82)107(92)68-38-15-5-16-39-68)108(69-40-17-6-18-41-69)93-57-71(106(66-34-11-3-12-35-66)67-36-13-4-14-37-67)59-95-99(93)104(83)81-49-22-24-51-85(81)110(95)87-53-29-47-77-73-43-20-26-55-97(73)113-102(77)87/h1-63H.

What are the key properties of 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine?

11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine has a molecular weight of 1440.30 g/mol, XLogP of 23.74, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine is sourced from PubChem (CID 167378121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).