5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene

C106H67BN4O3 — CID 177107531

About 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene

5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene (PubChem CID 177107531) has the molecular formula C106H67BN4O3 and a molecular weight of 1455.54 g/mol. Its IUPAC name is 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene.

Molecular Properties

• Compound Name: 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene
• PubChem CID: 177107531
• Molecular Formula: C106H67BN4O3
• Molecular Weight: 1455.54 g/mol
• Exact Mass: 1454.53
• IUPAC Name: 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4cc(-n5c6ccccc6c6ccc7c8ccccc8oc7c65)ccc4B3c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3N2c2c(-c3ccccc3)cccc2-c2cccc(c2)-c2ccc3oc4ccc(cc4c3c2)-c2cccc(c2)-c2cccc(-c3ccccc3)c21
• InChI: InChI=1S/C106H67BN4O3/c1-106(2,3)70-58-93-99-94(59-70)111-92-61-72(109-90-39-15-11-31-78(90)82-47-49-84-80-33-13-17-41-96(80)114-105(84)103(82)109)45-51-88(92)107(99)87-50-44-71(108-89-38-14-10-30-77(89)81-46-48-83-79-32-12-16-40-95(79)113-104(83)102(81)108)60-91(87)110(93)100-73(62-22-6-4-7-23-62)34-20-36-75(100)68-28-18-26-64(54-68)66-42-52-97-85(56-66)86-57-67(43-53-98(86)112-97)65-27-19-29-69(55-65)76-37-21-35-74(101(76)111)63-24-8-5-9-25-63/h4-61H,1-3H3
• InChIKey: XHGLLGFJEGKIRB-UHFFFAOYSA-N
• XLogP: 27.27
• TPSA: 55.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.54
LogP ≤ 5	27.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene?

The IUPAC name of 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene (CID 177107531) is 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene.

What is the SMILES notation for 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene?

The canonical SMILES for 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene is CC(C)(C)c1cc2c3c(c1)N1c4cc(-n5c6ccccc6c6ccc7c8ccccc8oc7c65)ccc4B3c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3N2c2c(-c3ccccc3)cccc2-c2cccc(c2)-c2ccc3oc4ccc(cc4c3c2)-c2cccc(c2)-c2cccc(-c3ccccc3)c21.

What is the InChIKey of 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene?

The InChIKey is XHGLLGFJEGKIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H67BN4O3/c1-106(2,3)70-58-93-99-94(59-70)111-92-61-72(109-90-39-15-11-31-78(90)82-47-49-84-80-33-13-17-41-96(80)114-105(84)103(82)109)45-51-88(92)107(99)87-50-44-71(108-89-38-14-10-30-77(89)81-46-48-83-79-32-12-16-40-95(79)113-104(83)102(81)108)60-91(87)110(93)100-73(62-22-6-4-7-23-62)34-20-36-75(100)68-28-18-26-64(54-68)66-42-52-97-85(56-66)86-57-67(43-53-98(86)112-97)65-27-19-29-69(55-65)76-37-21-35-74(101(76)111)63-24-8-5-9-25-63/h4-61H,1-3H3.

What are the key properties of 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene?

5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene has a molecular weight of 1455.54 g/mol, XLogP of 27.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene is sourced from PubChem (CID 177107531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).