2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C41H23N3O — CID 164845501

IUPAC2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5oc6ccc7ccc8cccc9c4c5c6c7c89)cc3)n2)cc1
InChIInChI=1S/C41H23N3O/c1-3-8-27(9-4-1)39-42-40(28-10-5-2-6-11-28)44-41(43-39)29-18-14-24(15-19-29)30-21-23-33-38-36(30)31-13-7-12-25-16-17-26-20-22-32(45-33)37(38)35(26)34(25)31/h1-23H
InChIKeyCVPYSMXLHJCWKO-UHFFFAOYSA-N
MW573.66 g/mol
LogP10.77
Rot. Bonds4

About 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164845501) has the molecular formula C41H23N3O and a molecular weight of 573.66 g/mol. Its IUPAC name is 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID164845501
Molecular FormulaC41H23N3O
Molecular Weight573.66 g/mol
Exact Mass573.18
IUPAC Name2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5oc6ccc7ccc8cccc9c4c5c6c7c89)cc3)n2)cc1
InChIInChI=1S/C41H23N3O/c1-3-8-27(9-4-1)39-42-40(28-10-5-2-6-11-28)44-41(43-39)29-18-14-24(15-19-29)30-21-23-33-38-36(30)31-13-7-12-25-16-17-26-20-22-32(45-33)37(38)35(26)34(25)31/h1-23H
InChIKeyCVPYSMXLHJCWKO-UHFFFAOYSA-N
XLogP10.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 159651717
2-[4-(8-phenanthren-3-yldibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946132
2-(4-dibenzofuran-1-ylphenyl)-4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-phenyl-1,3,5-triazine
CID 167412294
2-[3-(3-naphtho[2,1-b][1]benzofuran-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430151
2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine
CID 160755193
2-dibenzofuran-1-yl-4-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-6-phenyl-1,3,5-triazine
CID 164721880
2-(1-bromonaphthalen-2-yl)-4-(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 156551761
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742506
2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166743660
2-(4-chrysen-4-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 157471965
2-dibenzofuran-2-yl-4-(4-dibenzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139304573
2-[3-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165012434

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164845501) is 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5oc6ccc7ccc8cccc9c4c5c6c7c89)cc3)n2)cc1.
What is the InChIKey of 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is CVPYSMXLHJCWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3O/c1-3-8-27(9-4-1)39-42-40(28-10-5-2-6-11-28)44-41(43-39)29-18-14-24(15-19-29)30-21-23-33-38-36(30)31-13-7-12-25-16-17-26-20-22-32(45-33)37(38)35(26)34(25)31/h1-23H.
What are the key properties of 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 573.66 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaen-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164845501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).