2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene

C74H60BClN6O2 — CID 158889355

About 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene

2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 158889355) has the molecular formula C74H60BClN6O2 and a molecular weight of 1111.60 g/mol. Its IUPAC name is 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
• PubChem CID: 158889355
• Molecular Formula: C74H60BClN6O2
• Molecular Weight: 1111.60 g/mol
• Exact Mass: 1110.46
• IUPAC Name: 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
• SMILES: CC1(C)c2cc3c(cc2-c2ncccc21)C(C)(C)c1cc(-c2cc(-c4ccccc4)c4ccccc4n2)cnc1-3.CC1(C)c2cc3c(cc2-c2ncccc21)C(C)(C)c1cc(B(O)O)cnc1-3.Clc1cc(-c2ccccc2)c2ccccc2n1
• InChI: InChI=1S/C37H29N3.C22H21BN2O2.C15H10ClN/c1-36(2)28-14-10-16-38-34(28)26-18-30-27(19-29(26)36)35-31(37(30,3)4)17-23(21-39-35)33-20-25(22-11-6-5-7-12-22)24-13-8-9-15-32(24)40-33;1-21(2)15-6-5-7-24-19(15)13-9-17-14(10-16(13)21)20-18(22(17,3)4)8-12(11-25-20)23(26)27;16-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)17-15/h5-21H,1-4H3;5-11,26-27H,1-4H3;1-10H
• InChIKey: JEAKFBPVWWPSQQ-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.60
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?

The IUPAC name of 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene (CID 158889355) is 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene.

What is the SMILES notation for 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?

The canonical SMILES for 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene is CC1(C)c2cc3c(cc2-c2ncccc21)C(C)(C)c1cc(-c2cc(-c4ccccc4)c4ccccc4n2)cnc1-3.CC1(C)c2cc3c(cc2-c2ncccc21)C(C)(C)c1cc(B(O)O)cnc1-3.Clc1cc(-c2ccccc2)c2ccccc2n1.

What is the InChIKey of 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?

The InChIKey is JEAKFBPVWWPSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3.C22H21BN2O2.C15H10ClN/c1-36(2)28-14-10-16-38-34(28)26-18-30-27(19-29(26)36)35-31(37(30,3)4)17-23(21-39-35)33-20-25(22-11-6-5-7-12-22)24-13-8-9-15-32(24)40-33;1-21(2)15-6-5-7-24-19(15)13-9-17-14(10-16(13)21)20-18(22(17,3)4)8-12(11-25-20)23(26)27;16-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)17-15/h5-21H,1-4H3;5-11,26-27H,1-4H3;1-10H.

What are the key properties of 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?

2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene has a molecular weight of 1111.60 g/mol, XLogP of 16.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-phenylquinoline;(10,10,20,20-tetramethyl-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;10,10,20,20-tetramethyl-7-(4-phenylquinolin-2-yl)-5,15-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 158889355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).