2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C52H33N3O2 — CID 138573974

IUPAC2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4cc6c(cc4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C52H33N3O2/c1-5-15-35(16-6-1)49-53-50(36-17-7-2-8-18-36)55-51(54-49)37-27-25-34(26-28-37)38-29-30-45-46(31-38)57-48-33-44-42(32-47(48)56-45)41-23-13-14-24-43(41)52(44,39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-33H
InChIKeyGENQZKGQDDDVMN-UHFFFAOYSA-N
MW731.86 g/mol
LogP12.80
Rot. Bonds6

About 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 138573974) has the molecular formula C52H33N3O2 and a molecular weight of 731.86 g/mol. Its IUPAC name is 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID138573974
Molecular FormulaC52H33N3O2
Molecular Weight731.86 g/mol
Exact Mass731.26
IUPAC Name2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4cc6c(cc4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C52H33N3O2/c1-5-15-35(16-6-1)49-53-50(36-17-7-2-8-18-36)55-51(54-49)37-27-25-34(26-28-37)38-29-30-45-46(31-38)57-48-33-44-42(32-47(48)56-45)41-23-13-14-24-43(41)52(44,39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-33H
InChIKeyGENQZKGQDDDVMN-UHFFFAOYSA-N
XLogP12.80
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138573346
3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline
CID 138573539
4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-2-phenylquinazoline
CID 138573827
2-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121450656
4-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573993
4-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573885
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine
CID 138573631
3-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]pyridine
CID 138574269
2-phenyl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521231
2-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139521317
2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138573675
2-[4-(9,9-diphenylxanthen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146388551

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 138573974) is 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4cc6c(cc4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is GENQZKGQDDDVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3O2/c1-5-15-35(16-6-1)49-53-50(36-17-7-2-8-18-36)55-51(54-49)37-27-25-34(26-28-37)38-29-30-45-46(31-38)57-48-33-44-42(32-47(48)56-45)41-23-13-14-24-43(41)52(44,39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-33H.
What are the key properties of 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 731.86 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 138573974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).