2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C41H23N3O — CID 164845700

IUPAC2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6cccc7c8cccc9oc4c(c98)c5c67)n3)c2)cc1
InChIInChI=1S/C41H23N3O/c1-3-10-24(11-4-1)27-15-7-16-29(22-27)40-42-39(26-12-5-2-6-13-26)43-41(44-40)32-23-28-21-20-25-14-8-17-30-31-18-9-19-33-36(31)37(38(32)45-33)35(28)34(25)30/h1-23H
InChIKeyKBVNCPSXJFCVTE-UHFFFAOYSA-N
MW573.66 g/mol
LogP10.77
Rot. Bonds4

About 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164845700) has the molecular formula C41H23N3O and a molecular weight of 573.66 g/mol. Its IUPAC name is 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID164845700
Molecular FormulaC41H23N3O
Molecular Weight573.66 g/mol
Exact Mass573.18
IUPAC Name2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6cccc7c8cccc9oc4c(c98)c5c67)n3)c2)cc1
InChIInChI=1S/C41H23N3O/c1-3-10-24(11-4-1)27-15-7-16-29(22-27)40-42-39(26-12-5-2-6-13-26)43-41(44-40)32-23-28-21-20-25-14-8-17-30-31-18-9-19-33-36(31)37(38(32)45-33)35(28)34(25)30/h1-23H
InChIKeyKBVNCPSXJFCVTE-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-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-7-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
CID 164845460
11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
CID 164845553
2-dibenzofuran-1-yl-4-[3-(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)phenyl]-6-phenyl-1,3,5-triazine
CID 167411949
2-[3-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139576754
2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176853775
2-dibenzofuran-3-yl-4-[4-[3-(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)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167410659
2-[11-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-5-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[11-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-5-yl]-1,3,5-triazine
CID 164979443
2-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 176877809
2-[3-(3-naphtho[2,1-b][1]benzofuran-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430151
2-(4-dibenzofuran-2-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 167413005
2-naphtho[1,2-b][1]benzofuran-1-yl-4-(9-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 163623403
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808483

Frequently Asked Questions

What is the IUPAC name of 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 164845700) is 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6cccc7c8cccc9oc4c(c98)c5c67)n3)c2)cc1.
What is the InChIKey of 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is KBVNCPSXJFCVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3O/c1-3-10-24(11-4-1)27-15-7-16-29(22-27)40-42-39(26-12-5-2-6-13-26)43-41(44-40)32-23-28-21-20-25-14-8-17-30-31-18-9-19-33-36(31)37(38(32)45-33)35(28)34(25)30/h1-23H.
What are the key properties of 2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-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-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164845700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).