2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine

C47H32N4O2 — CID 138573640

IUPAC2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cc2)cc1O3
InChIInChI=1S/C47H32N4O2/c1-47(2)37-16-7-6-15-35(37)36-27-42-43(28-38(36)47)52-40-23-22-32(26-41(40)53-42)29-18-20-31(21-19-29)45-49-44(30-11-4-3-5-12-30)50-46(51-45)34-14-10-13-33(25-34)39-17-8-9-24-48-39/h3-28H,1-2H3
InChIKeyKQRQXOZJIOJERF-UHFFFAOYSA-N
MW684.80 g/mol
LogP11.81
Rot. Bonds5

About 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine

2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine (PubChem CID 138573640) has the molecular formula C47H32N4O2 and a molecular weight of 684.80 g/mol. Its IUPAC name is 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
PubChem CID138573640
Molecular FormulaC47H32N4O2
Molecular Weight684.80 g/mol
Exact Mass684.25
IUPAC Name2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cc2)cc1O3
InChIInChI=1S/C47H32N4O2/c1-47(2)37-16-7-6-15-35(37)36-27-42-43(28-38(36)47)52-40-23-22-32(26-41(40)53-42)29-18-20-31(21-19-29)45-49-44(30-11-4-3-5-12-30)50-46(51-45)34-14-10-13-33(25-34)39-17-8-9-24-48-39/h3-28H,1-2H3
InChIKeyKQRQXOZJIOJERF-UHFFFAOYSA-N
XLogP11.81
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[4-[4-(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)phenyl]phenyl]pyridine
CID 138573747
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
2-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
CID 138575917
4-[4-(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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 138574143
2,4-diphenyl-6-[4-[7'-(3-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-1,3,5-triazine
CID 167178347
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 138575084
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyridine
CID 153423317
2-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 138574917
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 138573902
2-(9,9-dimethylfluoren-2-yl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575751
2-[3-(9,9-dimethylfluoren-3-yl)-5-pyridin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129292703
4-[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)phenyl]-2,6-diphenylpyrimidine
CID 138574344

Frequently Asked Questions

What is the IUPAC name of 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine (CID 138573640) is 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cc2)cc1O3.
What is the InChIKey of 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine?
The InChIKey is KQRQXOZJIOJERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O2/c1-47(2)37-16-7-6-15-35(37)36-27-42-43(28-38(36)47)52-40-23-22-32(26-41(40)53-42)29-18-20-31(21-19-29)45-49-44(30-11-4-3-5-12-30)50-46(51-45)34-14-10-13-33(25-34)39-17-8-9-24-48-39/h3-28H,1-2H3.
What are the key properties of 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine?
2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine has a molecular weight of 684.80 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(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)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 138573640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).