24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene

C57H40N4 — CID 166134610

IUPAC24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene
SMILESCc1ccc2c(c1C)=c1c(c3c(c4c1-c1c(nc(-c5nnnc(-c6ccccc6-c6ccccc6)c5-c5ccccc5-c5ccccc5)c(C)c1C)C4)=Cc1ccccc1-3)C=2
InChIInChI=1S/C57H40N4/c1-32-27-28-39-30-47-51-42-24-12-11-21-38(42)29-45(51)46-31-48-50(52(46)53(47)49(39)33(32)2)34(3)35(4)55(58-48)57-54(43-25-15-13-22-40(43)36-17-7-5-8-18-36)56(59-61-60-57)44-26-16-14-23-41(44)37-19-9-6-10-20-37/h5-30H,31H2,1-4H3
InChIKeySBEUTOQLDASFPQ-UHFFFAOYSA-N
MW780.98 g/mol
LogP11.64
Rot. Bonds5

About 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene

24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene (PubChem CID 166134610) has the molecular formula C57H40N4 and a molecular weight of 780.98 g/mol. Its IUPAC name is 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene.

Molecular Properties

Compound Name24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene
PubChem CID166134610
Molecular FormulaC57H40N4
Molecular Weight780.98 g/mol
Exact Mass780.33
IUPAC Name24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene
SMILESCc1ccc2c(c1C)=c1c(c3c(c4c1-c1c(nc(-c5nnnc(-c6ccccc6-c6ccccc6)c5-c5ccccc5-c5ccccc5)c(C)c1C)C4)=Cc1ccccc1-3)C=2
InChIInChI=1S/C57H40N4/c1-32-27-28-39-30-47-51-42-24-12-11-21-38(42)29-45(51)46-31-48-50(52(46)53(47)49(39)33(32)2)34(3)35(4)55(58-48)57-54(43-25-15-13-22-40(43)36-17-7-5-8-18-36)56(59-61-60-57)44-26-16-14-23-41(44)37-19-9-6-10-20-37/h5-30H,31H2,1-4H3
InChIKeySBEUTOQLDASFPQ-UHFFFAOYSA-N
XLogP11.64
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene with MolForge

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Related Compounds

4-phenyl-5-(2-phenylphenyl)-6-[2-(2-phenylphenyl)phenyl]triazine
CID 171060190
2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine
CID 172765031
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 166133543
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine
CID 166134239
4,7-dimethyl-2-(2-phenylphenyl)-1H-indene
CID 175069448
4-(2,3-dimethyl-4-phenyl-9H-fluoren-1-yl)-6-phenyl-5-(3-phenyl-1-benzoselenophen-2-yl)triazine
CID 166133546
7-phenyl-8-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaene
CID 86098015
2-methyl-1-phenyl-4-(2-phenylphenyl)benzene
CID 59171665
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine
CID 166133641
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[3-phenyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 166134087
4-[2-[1-(2,3-dimethyl-4-phenyl-9H-fluoren-1-yl)dibenzofuran-2-yl]phenyl]-5,6-diphenyltriazine
CID 166133942
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[3-phenyl-2-(2-phenyldibenzothiophen-1-yl)phenyl]triazine
CID 166134723

Frequently Asked Questions

What is the IUPAC name of 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene?
The IUPAC name of 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene (CID 166134610) is 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene.
What is the SMILES notation for 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene?
The canonical SMILES for 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene is Cc1ccc2c(c1C)=c1c(c3c(c4c1-c1c(nc(-c5nnnc(-c6ccccc6-c6ccccc6)c5-c5ccccc5-c5ccccc5)c(C)c1C)C4)=Cc1ccccc1-3)C=2.
What is the InChIKey of 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene?
The InChIKey is SBEUTOQLDASFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4/c1-32-27-28-39-30-47-51-42-24-12-11-21-38(42)29-45(51)46-31-48-50(52(46)53(47)49(39)33(32)2)34(3)35(4)55(58-48)57-54(43-25-15-13-22-40(43)36-17-7-5-8-18-36)56(59-61-60-57)44-26-16-14-23-41(44)37-19-9-6-10-20-37/h5-30H,31H2,1-4H3.
What are the key properties of 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene?
24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene has a molecular weight of 780.98 g/mol, XLogP of 11.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene is sourced from PubChem (CID 166134610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).