5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C113H73BBr2N6O2 — CID 158158145

About 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 158158145) has the molecular formula C113H73BBr2N6O2 and a molecular weight of 1717.49 g/mol. Its IUPAC name is 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 158158145
• Molecular Formula: C113H73BBr2N6O2
• Molecular Weight: 1717.49 g/mol
• Exact Mass: 1714.43
• IUPAC Name: 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: Brc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(Br)cc21.CC1(C)OB(c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.c1ccc2c(c1)-c1ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc21
• InChI: InChI=1S/C63H36N4.C25H23BN2O2.C25H14Br2/c1-5-17-51-41(13-1)43-29-25-39(37-27-31-47-49(33-37)45-15-3-9-21-57(45)66-59-23-11-7-19-55(59)64-61(47)66)35-53(43)63(51)52-18-6-2-14-42(52)44-30-26-40(36-54(44)63)38-28-32-48-50(34-38)46-16-4-10-22-58(46)67-60-24-12-8-20-56(60)65-62(48)67;1-24(2)25(3,4)30-26(29-24)16-13-14-18-19(15-16)17-9-5-7-11-21(17)28-22-12-8-6-10-20(22)27-23(18)28;26-15-9-11-19-17-5-1-3-7-21(17)25(23(19)13-15)22-8-4-2-6-18(22)20-12-10-16(27)14-24(20)25/h1-36H;5-15H,1-4H3;1-14H
• InChIKey: FVYGLIKOKPYSJU-UHFFFAOYSA-N
• XLogP: 28.23
• TPSA: 70.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1717.49
LogP ≤ 5	28.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 158158145) is 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is Brc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(Br)cc21.CC1(C)OB(c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.c1ccc2c(c1)-c1ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc21.

What is the InChIKey of 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is FVYGLIKOKPYSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N4.C25H23BN2O2.C25H14Br2/c1-5-17-51-41(13-1)43-29-25-39(37-27-31-47-49(33-37)45-15-3-9-21-57(45)66-59-23-11-7-19-55(59)64-61(47)66)35-53(43)63(51)52-18-6-2-14-42(52)44-30-26-40(36-54(44)63)38-28-32-48-50(34-38)46-16-4-10-22-58(46)67-60-24-12-8-20-56(60)65-62(48)67;1-24(2)25(3,4)30-26(29-24)16-13-14-18-19(15-16)17-9-5-7-11-21(17)28-22-12-8-6-10-20(22)27-23(18)28;26-15-9-11-19-17-5-1-3-7-21(17)25(23(19)13-15)22-8-4-2-6-18(22)20-12-10-16(27)14-24(20)25/h1-36H;5-15H,1-4H3;1-14H.

What are the key properties of 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 1717.49 g/mol, XLogP of 28.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2'-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-9,9'-spirobi[fluorene]-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2,2'-dibromo-9,9'-spirobi[fluorene];5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 158158145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).