16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene

C41H24N8 — CID 88988128

IUPAC16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cnc(-c4nc5ccc6cc7ccccc7cc6c5c5nc6ccccc6n45)nc3)n2)cc1
InChIInChI=1S/C41H24N8/c1-3-11-25(12-4-1)36-46-37(26-13-5-2-6-14-26)48-38(47-36)30-23-42-39(43-24-30)41-45-33-20-19-29-21-27-15-7-8-16-28(27)22-31(29)35(33)40-44-32-17-9-10-18-34(32)49(40)41/h1-24H
InChIKeyFVBVBUFZWZYNCS-UHFFFAOYSA-N
MW628.70 g/mol
LogP8.99
Rot. Bonds4

About 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene

16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene (PubChem CID 88988128) has the molecular formula C41H24N8 and a molecular weight of 628.70 g/mol. Its IUPAC name is 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene
PubChem CID88988128
Molecular FormulaC41H24N8
Molecular Weight628.70 g/mol
Exact Mass628.21
IUPAC Name16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cnc(-c4nc5ccc6cc7ccccc7cc6c5c5nc6ccccc6n45)nc3)n2)cc1
InChIInChI=1S/C41H24N8/c1-3-11-25(12-4-1)36-46-37(26-13-5-2-6-14-26)48-38(47-36)30-23-42-39(43-24-30)41-45-33-20-19-29-21-27-15-7-8-16-28(27)22-31(29)35(33)40-44-32-17-9-10-18-34(32)49(40)41/h1-24H
InChIKeyFVBVBUFZWZYNCS-UHFFFAOYSA-N
XLogP8.99
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene?
The IUPAC name of 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene (CID 88988128) is 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene.
What is the SMILES notation for 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene?
The canonical SMILES for 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cnc(-c4nc5ccc6cc7ccccc7cc6c5c5nc6ccccc6n45)nc3)n2)cc1.
What is the InChIKey of 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene?
The InChIKey is FVBVBUFZWZYNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N8/c1-3-11-25(12-4-1)36-46-37(26-13-5-2-6-14-26)48-38(47-36)30-23-42-39(43-24-30)41-45-33-20-19-29-21-27-15-7-8-16-28(27)22-31(29)35(33)40-44-32-17-9-10-18-34(32)49(40)41/h1-24H.
What are the key properties of 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene?
16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene has a molecular weight of 628.70 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-15,17,24-triazahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-1(14),2,4,6,8,10,12,15,18,20,22,24-dodecaene is sourced from PubChem (CID 88988128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).