8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

C72H62N4 — CID 134560784

About 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (PubChem CID 134560784) has the molecular formula C72H62N4 and a molecular weight of 983.32 g/mol. Its IUPAC name is 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 134560784
• Molecular Formula: C72H62N4
• Molecular Weight: 983.32 g/mol
• Exact Mass: 982.50
• IUPAC Name: 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)c1ccc2c(c1)N1c3ncccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(C)Cc1ccnc2c1C(C)(C)c1cccc3c1N2c1cc(C(C)C)ccc1C3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C72H62N4/c1-46(2)48-36-38-55-62(43-48)75-66-58(32-21-34-60(66)72(53-27-16-10-17-28-53,54-29-18-11-19-30-54)61-35-22-41-73-67(61)75)70(55,7)45-50-40-42-74-68-64(50)69(5,6)57-31-20-33-59-65(57)76(68)63-44-49(47(3)4)37-39-56(63)71(59,51-23-12-8-13-24-51)52-25-14-9-15-26-52/h8-44,46-47H,45H2,1-7H3
• InChIKey: ULNVQCHURUQQGK-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.32
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (CID 134560784) is 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is CC(C)c1ccc2c(c1)N1c3ncccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(C)Cc1ccnc2c1C(C)(C)c1cccc3c1N2c1cc(C(C)C)ccc1C3(c1ccccc1)c1ccccc1.

What is the InChIKey of 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is ULNVQCHURUQQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62N4/c1-46(2)48-36-38-55-62(43-48)75-66-58(32-21-34-60(66)72(53-27-16-10-17-28-53,54-29-18-11-19-30-54)61-35-22-41-73-67(61)75)70(55,7)45-50-40-42-74-68-64(50)69(5,6)57-31-20-33-59-65(57)76(68)63-44-49(47(3)4)37-39-56(63)71(59,51-23-12-8-13-24-51)52-25-14-9-15-26-52/h8-44,46-47H,45H2,1-7H3.

What are the key properties of 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 983.32 g/mol, XLogP of 17.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-6-[(14-methyl-8,8-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)methyl]-14,14-diphenyl-18-propan-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 134560784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).