22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene

C47H29N5 — CID 155153229

IUPAC22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6cccc7c8ccccc8n8ccc9ccc5c(c76)c98)c4)n3)cc2)cc1
InChIInChI=1S/C47H29N5/c1-3-11-30(12-4-1)31-21-23-34(24-22-31)46-48-45(33-13-5-2-6-14-33)49-47(50-46)35-15-9-16-36(29-35)52-40-20-10-18-38-37-17-7-8-19-39(37)51-28-27-32-25-26-41(52)43(42(38)40)44(32)51/h1-29H
InChIKeyHITVWJVDYRYLQM-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.63
Rot. Bonds5

About 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene

22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene (PubChem CID 155153229) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene.

Molecular Properties

Compound Name22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene
PubChem CID155153229
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6cccc7c8ccccc8n8ccc9ccc5c(c76)c98)c4)n3)cc2)cc1
InChIInChI=1S/C47H29N5/c1-3-11-30(12-4-1)31-21-23-34(24-22-31)46-48-45(33-13-5-2-6-14-33)49-47(50-46)35-15-9-16-36(29-35)52-40-20-10-18-38-37-17-7-8-19-39(37)51-28-27-32-25-26-41(52)43(42(38)40)44(32)51/h1-29H
InChIKeyHITVWJVDYRYLQM-UHFFFAOYSA-N
XLogP11.63
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene with MolForge

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Related Compounds

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122598828
12-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449206
12-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916168
12-[3-[4-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916096
9-[3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901387
9-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 153208818
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-18-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene
CID 90223661
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169037238
9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 156554565
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene
CID 90184104
25-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-26-phenyl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 163519018
12-[3-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916101

Frequently Asked Questions

What is the IUPAC name of 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene?
The IUPAC name of 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene (CID 155153229) is 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene.
What is the SMILES notation for 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene?
The canonical SMILES for 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6cccc7c8ccccc8n8ccc9ccc5c(c76)c98)c4)n3)cc2)cc1.
What is the InChIKey of 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene?
The InChIKey is HITVWJVDYRYLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-3-11-30(12-4-1)31-21-23-34(24-22-31)46-48-45(33-13-5-2-6-14-33)49-47(50-46)35-15-9-16-36(29-35)52-40-20-10-18-38-37-17-7-8-19-39(37)51-28-27-32-25-26-41(52)43(42(38)40)44(32)51/h1-29H.
What are the key properties of 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene?
22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene has a molecular weight of 663.78 g/mol, XLogP of 11.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene is sourced from PubChem (CID 155153229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).