4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C51H31N3 — CID 166995729

About 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 166995729) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• PubChem CID: 166995729
• Molecular Formula: C51H31N3
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.25
• IUPAC Name: 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-n2c3cc(-c4ccc(-c5ccc(-c6cccc7ccccc67)nn5)cc4)ccc3c3cccc1c32
• InChI: InChI=1S/C51H31N3/c1-2-13-36-33(11-1)12-9-16-39(36)47-30-29-46(52-53-47)34-25-23-32(24-26-34)35-27-28-40-41-17-10-21-45-50(41)54(49(40)31-35)48-22-8-7-20-44(48)51(45)42-18-5-3-14-37(42)38-15-4-6-19-43(38)51/h1-31H
• InChIKey: PBCKYONBMCLHEW-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The IUPAC name of 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 166995729) is 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

What is the SMILES notation for 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The canonical SMILES for 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-n2c3cc(-c4ccc(-c5ccc(-c6cccc7ccccc67)nn5)cc4)ccc3c3cccc1c32.

What is the InChIKey of 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The InChIKey is PBCKYONBMCLHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3/c1-2-13-36-33(11-1)12-9-16-39(36)47-30-29-46(52-53-47)34-25-23-32(24-26-34)35-27-28-40-41-17-10-21-45-50(41)54(49(40)31-35)48-22-8-7-20-44(48)51(45)42-18-5-3-14-37(42)38-15-4-6-19-43(38)51/h1-31H.

What are the key properties of 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 685.83 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-naphthalen-1-ylpyridazin-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 166995729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).