3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

C67H42N6O — CID 134352669

About 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (PubChem CID 134352669) has the molecular formula C67H42N6O and a molecular weight of 947.11 g/mol. Its IUPAC name is 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
• PubChem CID: 134352669
• Molecular Formula: C67H42N6O
• Molecular Weight: 947.11 g/mol
• Exact Mass: 946.34
• IUPAC Name: 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cnc5c6ccccc6n(-c6ccc7c(c6)oc6c(-n8c9ccccc9c9ncc%10c%11ccccc%11n(-c%11ccccc%11)c%10c98)cccc67)c5c43)cc21
• InChI: InChI=1S/C67H42N6O/c1-67(2)52-25-11-6-19-42(52)43-33-31-40(35-53(43)67)71-55-27-13-8-21-45(55)50-37-68-60-48-22-9-14-28-56(48)72(64(60)62(50)71)41-32-34-46-47-24-16-30-58(66(47)74-59(46)36-41)73-57-29-15-10-23-49(57)61-65(73)63-51(38-69-61)44-20-7-12-26-54(44)70(63)39-17-4-3-5-18-39/h3-38H,1-2H3
• InChIKey: YOTPKMAESBAAMA-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 58.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.11
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?

The IUPAC name of 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (CID 134352669) is 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.

What is the SMILES notation for 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?

The canonical SMILES for 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cnc5c6ccccc6n(-c6ccc7c(c6)oc6c(-n8c9ccccc9c9ncc%10c%11ccccc%11n(-c%11ccccc%11)c%10c98)cccc67)c5c43)cc21.

What is the InChIKey of 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?

The InChIKey is YOTPKMAESBAAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N6O/c1-67(2)52-25-11-6-19-42(52)43-33-31-40(35-53(43)67)71-55-27-13-8-21-45(55)50-37-68-60-48-22-9-14-28-56(48)72(64(60)62(50)71)41-32-34-46-47-24-16-30-58(66(47)74-59(46)36-41)73-57-29-15-10-23-49(57)61-65(73)63-51(38-69-61)44-20-7-12-26-54(44)70(63)39-17-4-3-5-18-39/h3-38H,1-2H3.

What are the key properties of 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?

3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene has a molecular weight of 947.11 g/mol, XLogP of 17.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[20-(9,9-dimethylfluoren-2-yl)-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-3-yl]dibenzofuran-4-yl]-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is sourced from PubChem (CID 134352669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).