20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene

C52H32N6 — CID 90432043

IUPAC20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5n5c6ccccc6nc75)cc4)cc3)n2)cc1
InChIInChI=1S/C52H32N6/c1-3-13-35(14-4-1)49-54-50(36-15-5-2-6-16-36)56-51(55-49)37-25-23-33(24-26-37)34-27-29-38(30-28-34)57-45-20-10-8-18-40(45)42-31-43-41(32-48(42)57)39-17-7-11-21-46(39)58-47-22-12-9-19-44(47)53-52(43)58/h1-32H
InChIKeyWIPHGJAQMGHHAH-UHFFFAOYSA-N
MW740.87 g/mol
LogP12.74
Rot. Bonds5

About 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene

20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene (PubChem CID 90432043) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene.

Molecular Properties

Compound Name20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene
PubChem CID90432043
Molecular FormulaC52H32N6
Molecular Weight740.87 g/mol
Exact Mass740.27
IUPAC Name20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5n5c6ccccc6nc75)cc4)cc3)n2)cc1
InChIInChI=1S/C52H32N6/c1-3-13-35(14-4-1)49-54-50(36-15-5-2-6-16-36)56-51(55-49)37-25-23-33(24-26-37)34-27-29-38(30-28-34)57-45-20-10-8-18-40(45)42-31-43-41(32-48(42)57)39-17-7-11-21-46(39)58-47-22-12-9-19-44(47)53-52(43)58/h1-32H
InChIKeyWIPHGJAQMGHHAH-UHFFFAOYSA-N
XLogP12.74
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene with MolForge

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Related Compounds

20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432551
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 139481204
26-(2,6-diphenylpyrimidin-4-yl)-3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432978
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-23-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324847
22-[4-[4,6-bis[4-(5,15,29,39-tetraphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2,4(19),6(18),7,9,11,13,16,20,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-5,15,29,39-tetraphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2,4(19),6(18),7,9,11,13,16,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 88949847
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227
11-[4-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 169014141
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole
CID 169037308
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 169037504
10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038256
9-[4-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]carbazole
CID 59779621

Frequently Asked Questions

What is the IUPAC name of 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene?
The IUPAC name of 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene (CID 90432043) is 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene.
What is the SMILES notation for 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene?
The canonical SMILES for 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5n5c6ccccc6nc75)cc4)cc3)n2)cc1.
What is the InChIKey of 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene?
The InChIKey is WIPHGJAQMGHHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6/c1-3-13-35(14-4-1)49-54-50(36-15-5-2-6-16-36)56-51(55-49)37-25-23-33(24-26-37)34-27-29-38(30-28-34)57-45-20-10-8-18-40(45)42-31-43-41(32-48(42)57)39-17-7-11-21-46(39)58-47-22-12-9-19-44(47)53-52(43)58/h1-32H.
What are the key properties of 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene?
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene has a molecular weight of 740.87 g/mol, XLogP of 12.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene is sourced from PubChem (CID 90432043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).