12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C45H30N4 — CID 145212148

About 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 145212148) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 145212148
• Molecular Formula: C45H30N4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.25
• IUPAC Name: 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: C1=CCCC(c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)nc(-c3cccc4ccccc34)n2)=C1
• InChI: InChI=1S/C45H30N4/c1-2-14-32(15-3-1)43-46-44(48-45(47-43)38-20-10-16-29-11-4-7-17-35(29)38)33-21-25-34(26-22-33)49-39-27-23-30-12-5-8-18-36(30)41(39)42-37-19-9-6-13-31(37)24-28-40(42)49/h1-2,4-14,16-28H,3,15H2
• InChIKey: MPYQNIAKXKVWEK-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 145212148) is 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C1=CCCC(c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)nc(-c3cccc4ccccc34)n2)=C1.

What is the InChIKey of 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is MPYQNIAKXKVWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-2-14-32(15-3-1)43-46-44(48-45(47-43)38-20-10-16-29-11-4-7-17-35(29)38)33-21-25-34(26-22-33)49-39-27-23-30-12-5-8-18-36(30)41(39)42-37-19-9-6-13-31(37)24-28-40(42)49/h1-2,4-14,16-28H,3,15H2.

What are the key properties of 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 626.76 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 145212148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).