11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C70H52BN3 — CID 176825995

About 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176825995) has the molecular formula C70H52BN3 and a molecular weight of 946.02 g/mol. Its IUPAC name is 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176825995
• Molecular Formula: C70H52BN3
• Molecular Weight: 946.02 g/mol
• Exact Mass: 945.43
• IUPAC Name: 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2c3c(c1)N(c1cccc4ccccc14)c1ccc(C4CCCC4)cc1B3c1cc(C3CCCC3)ccc1N2c1cccc2ccccc12
• InChI: InChI=1S/C70H52BN3/c1-2-16-43(15-1)48-34-36-61-57(39-48)71-58-40-49(44-17-3-4-18-44)35-37-62(58)74(60-31-13-22-46-20-6-8-25-52(46)60)66-42-50(41-65(70(66)71)73(61)59-30-12-21-45-19-5-7-24-51(45)59)72-63-32-14-29-56-54-27-10-9-26-53(54)55-28-11-23-47-33-38-64(72)69(67(47)55)68(56)63/h5-14,19-44H,1-4,15-18H2
• InChIKey: VCIPUOOSOPZQGW-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.02
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176825995) is 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2c3c(c1)N(c1cccc4ccccc14)c1ccc(C4CCCC4)cc1B3c1cc(C3CCCC3)ccc1N2c1cccc2ccccc12.

What is the InChIKey of 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is VCIPUOOSOPZQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52BN3/c1-2-16-43(15-1)48-34-36-61-57(39-48)71-58-40-49(44-17-3-4-18-44)35-37-62(58)74(60-31-13-22-46-20-6-8-25-52(46)60)66-42-50(41-65(70(66)71)73(61)59-30-12-21-45-19-5-7-24-51(45)59)72-63-32-14-29-56-54-27-10-9-26-53(54)55-28-11-23-47-33-38-64(72)69(67(47)55)68(56)63/h5-14,19-44H,1-4,15-18H2.

What are the key properties of 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 946.02 g/mol, XLogP of 17.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,18-dicyclopentyl-8,14-dinaphthalen-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176825995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).