19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene

C76H60B2 — CID 170526009

About 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene

19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene (PubChem CID 170526009) has the molecular formula C76H60B2 and a molecular weight of 994.94 g/mol. Its IUPAC name is 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene.

Molecular Properties

• Compound Name: 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
• PubChem CID: 170526009
• Molecular Formula: C76H60B2
• Molecular Weight: 994.94 g/mol
• Exact Mass: 994.49
• IUPAC Name: 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
• SMILES: CC(C)c1ccc2c(c1)-c1cc(C(C)C)cc3c1B2c1cc2c(-c4ccccc4-c4ccccc4)cc4c5c(cc6c(-c7ccccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C(C)C)cc2-c2cc(C(C)C)cc-4c21
• InChI: InChI=1S/C76H60B2/c1-41(2)47-27-29-67-57(31-47)63-33-49(43(5)6)35-65-59-37-55(53-25-17-15-23-51(53)45-19-11-9-12-20-45)62-40-70-72-60(66-36-50(44(7)8)34-64-58-32-48(42(3)4)28-30-68(58)78(70)76(64)66)38-56(54-26-18-16-24-52(54)46-21-13-10-14-22-46)61-39-69(77(67)75(63)65)71(59)73(62)74(61)72/h9-44H,1-8H3
• InChIKey: QVZOWNMKJHZMLP-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.94
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene?

The IUPAC name of 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene (CID 170526009) is 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene.

What is the SMILES notation for 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene?

The canonical SMILES for 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene is CC(C)c1ccc2c(c1)-c1cc(C(C)C)cc3c1B2c1cc2c(-c4ccccc4-c4ccccc4)cc4c5c(cc6c(-c7ccccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C(C)C)cc2-c2cc(C(C)C)cc-4c21.

What is the InChIKey of 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene?

The InChIKey is QVZOWNMKJHZMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H60B2/c1-41(2)47-27-29-67-57(31-47)63-33-49(43(5)6)35-65-59-37-55(53-25-17-15-23-51(53)45-19-11-9-12-20-45)62-40-70-72-60(66-36-50(44(7)8)34-64-58-32-48(42(3)4)28-30-68(58)78(70)76(64)66)38-56(54-26-18-16-24-52(54)46-21-13-10-14-22-46)61-39-69(77(67)75(63)65)71(59)73(62)74(61)72/h9-44H,1-8H3.

What are the key properties of 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene?

19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene has a molecular weight of 994.94 g/mol, XLogP of 16.70, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene is sourced from PubChem (CID 170526009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).