25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

C50H30N8 — CID 90432571

IUPAC25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8nc7c6ccc54)n3)cc2)nc1
InChIInChI=1S/C50H30N8/c1-4-16-41-35(11-1)45-37(49-53-40-15-3-6-18-43(40)57(41)49)27-28-44-46(45)36-12-2-5-17-42(36)58(44)50-55-47(33-23-19-31(20-24-33)38-13-7-9-29-51-38)54-48(56-50)34-25-21-32(22-26-34)39-14-8-10-30-52-39/h1-30H
InChIKeyVNNGYXWYUSHSEP-UHFFFAOYSA-N
MW742.85 g/mol
LogP11.53
Rot. Bonds5

About 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (PubChem CID 90432571) has the molecular formula C50H30N8 and a molecular weight of 742.85 g/mol. Its IUPAC name is 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

Compound Name25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
PubChem CID90432571
Molecular FormulaC50H30N8
Molecular Weight742.85 g/mol
Exact Mass742.26
IUPAC Name25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8nc7c6ccc54)n3)cc2)nc1
InChIInChI=1S/C50H30N8/c1-4-16-41-35(11-1)45-37(49-53-40-15-3-6-18-43(40)57(41)49)27-28-44-46(45)36-12-2-5-17-42(36)58(44)50-55-47(33-23-19-31(20-24-33)38-13-7-9-29-51-38)54-48(56-50)34-25-21-32(22-26-34)39-14-8-10-30-52-39/h1-30H
InChIKeyVNNGYXWYUSHSEP-UHFFFAOYSA-N
XLogP11.53
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The IUPAC name of 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (CID 90432571) is 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.
What is the SMILES notation for 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The canonical SMILES for 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8nc7c6ccc54)n3)cc2)nc1.
What is the InChIKey of 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The InChIKey is VNNGYXWYUSHSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N8/c1-4-16-41-35(11-1)45-37(49-53-40-15-3-6-18-43(40)57(41)49)27-28-44-46(45)36-12-2-5-17-42(36)58(44)50-55-47(33-23-19-31(20-24-33)38-13-7-9-29-51-38)54-48(56-50)34-25-21-32(22-26-34)39-14-8-10-30-52-39/h1-30H.
What are the key properties of 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene has a molecular weight of 742.85 g/mol, XLogP of 11.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 90432571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).