9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene

C41H25N5 — CID 135232351

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5cc6[nH]c7ccccc7c6cc5c5ccccc5c43)n2)cc1
InChIInChI=1S/C41H25N5/c1-3-13-25(14-4-1)39-43-40(26-15-5-2-6-16-26)45-41(44-39)46-36-22-12-10-20-30(36)37-33-24-35-32(28-18-9-11-21-34(28)42-35)23-31(33)27-17-7-8-19-29(27)38(37)46/h1-24,42H
InChIKeyVLLPMRBHMSHBDH-UHFFFAOYSA-N
MW587.69 g/mol
LogP10.24
Rot. Bonds3

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene (PubChem CID 135232351) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene
PubChem CID135232351
Molecular FormulaC41H25N5
Molecular Weight587.69 g/mol
Exact Mass587.21
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5cc6[nH]c7ccccc7c6cc5c5ccccc5c43)n2)cc1
InChIInChI=1S/C41H25N5/c1-3-13-25(14-4-1)39-43-40(26-15-5-2-6-16-26)45-41(44-39)46-36-22-12-10-20-30(36)37-33-24-35-32(28-18-9-11-21-34(28)42-35)23-31(33)27-17-7-8-19-29(27)38(37)46/h1-24,42H
InChIKeyVLLPMRBHMSHBDH-UHFFFAOYSA-N
XLogP10.24
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene with MolForge

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Related Compounds

25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 134235603
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),21,23,25-tridecaene
CID 135232286
5,12-bis(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole sulfide
CID 158568390
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,2,3,4-tetraphenylcarbazole
CID 131997783
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 170268493
9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672662
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 58142333
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenylindolo[3,2-c]carbazole
CID 129141720
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[3,2-c]carbazole
CID 170318147
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(3-triphenylen-2-ylphenyl)indolo[3,2-c]carbazole
CID 170542511
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene
CID 121480523
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,10-diazaoctacyclo[17.12.1.02,7.08,32.09,17.011,16.020,25.026,31]dotriaconta-2,4,6,8,11,13,15,17,19(32),20,22,24,26,28,30-pentadecaene
CID 163893675

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene (CID 135232351) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5cc6[nH]c7ccccc7c6cc5c5ccccc5c43)n2)cc1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene?
The InChIKey is VLLPMRBHMSHBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-3-13-25(14-4-1)39-43-40(26-15-5-2-6-16-26)45-41(44-39)46-36-22-12-10-20-30(36)37-33-24-35-32(28-18-9-11-21-34(28)42-35)23-31(33)27-17-7-8-19-29(27)38(37)46/h1-24,42H.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene has a molecular weight of 587.69 g/mol, XLogP of 10.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),2(10),3,5,7,11,13,15,17,19(27),20,22,24-tridecaene is sourced from PubChem (CID 135232351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).