17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C44H33N5 — CID 146431256

About 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 146431256) has the molecular formula C44H33N5 and a molecular weight of 631.78 g/mol. Its IUPAC name is 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 146431256
• Molecular Formula: C44H33N5
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.27
• IUPAC Name: 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• SMILES: CC1(C)c2ccc(-c3nnc(-c4ccc5c(c4)-n4c6ccccc6c6cccc(c64)C5(C)C)[nH]3)cc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C44H33N5/c1-43(2)31-21-19-25(23-37(31)48-35-17-7-5-11-27(35)29-13-9-15-33(43)39(29)48)41-45-42(47-46-41)26-20-22-32-38(24-26)49-36-18-8-6-12-28(36)30-14-10-16-34(40(30)49)44(32,3)4/h5-24H,1-4H3,(H,45,46,47)
• InChIKey: FSXFDIRHAAZNKO-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 51.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 146431256) is 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is CC1(C)c2ccc(-c3nnc(-c4ccc5c(c4)-n4c6ccccc6c6cccc(c64)C5(C)C)[nH]3)cc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is FSXFDIRHAAZNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5/c1-43(2)31-21-19-25(23-37(31)48-35-17-7-5-11-27(35)29-13-9-15-33(43)39(29)48)41-45-42(47-46-41)26-20-22-32-38(24-26)49-36-18-8-6-12-28(36)30-14-10-16-34(40(30)49)44(32,3)4/h5-24H,1-4H3,(H,45,46,47).

What are the key properties of 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 631.78 g/mol, XLogP of 10.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 146431256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).