3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene

C46H28N6S — CID 122524170

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7c(nc(-c8ccccc8)n7-c7ccccc7)c6sc5c43)n2)cc1
InChIInChI=1S/C46H28N6S/c1-5-15-29(16-6-1)43-48-44(30-17-7-2-8-18-30)50-46(49-43)52-37-24-14-13-23-33(37)34-25-26-36-35-27-28-38-39(41(35)53-42(36)40(34)52)47-45(31-19-9-3-10-20-31)51(38)32-21-11-4-12-22-32/h1-28H
InChIKeyUMDQAKMUTDYFJX-UHFFFAOYSA-N
MW696.84 g/mol
LogP11.68
Rot. Bonds5

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene (PubChem CID 122524170) has the molecular formula C46H28N6S and a molecular weight of 696.84 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
PubChem CID122524170
Molecular FormulaC46H28N6S
Molecular Weight696.84 g/mol
Exact Mass696.21
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7c(nc(-c8ccccc8)n7-c7ccccc7)c6sc5c43)n2)cc1
InChIInChI=1S/C46H28N6S/c1-5-15-29(16-6-1)43-48-44(30-17-7-2-8-18-30)50-46(49-43)52-37-24-14-13-23-33(37)34-25-26-36-35-27-28-38-39(41(35)53-42(36)40(34)52)47-45(31-19-9-3-10-20-31)51(38)32-21-11-4-12-22-32/h1-28H
InChIKeyUMDQAKMUTDYFJX-UHFFFAOYSA-N
XLogP11.68
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene with MolForge

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Related Compounds

20-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenyl-4,6,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 164589107
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602430
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-(3-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701915
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701882
12-(3-phenylphenyl)-18-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701651
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-diphenylimidazo[4,5-a]carbazole
CID 135248603
6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949841
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701847
19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
CID 166949487
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene (CID 122524170) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7c(nc(-c8ccccc8)n7-c7ccccc7)c6sc5c43)n2)cc1.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene?
The InChIKey is UMDQAKMUTDYFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6S/c1-5-15-29(16-6-1)43-48-44(30-17-7-2-8-18-30)50-46(49-43)52-37-24-14-13-23-33(37)34-25-26-36-35-27-28-38-39(41(35)53-42(36)40(34)52)47-45(31-19-9-3-10-20-31)51(38)32-21-11-4-12-22-32/h1-28H.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene has a molecular weight of 696.84 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene is sourced from PubChem (CID 122524170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).