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

C40H22N4O — CID 164845460

IUPAC11-[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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6cccc7c8ccnc9oc4c(c98)c5c67)n3)c2)cc1
InChIInChI=1S/C40H22N4O/c1-3-9-23(10-4-1)26-14-7-15-28(21-26)38-42-37(25-11-5-2-6-12-25)43-39(44-38)31-22-27-18-17-24-13-8-16-29-30-19-20-41-40-34(30)35(36(31)45-40)33(27)32(24)29/h1-22H
InChIKeyMGOSEQRUQKBBCS-UHFFFAOYSA-N
MW574.64 g/mol
LogP10.17
Rot. Bonds4

About 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

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 (PubChem CID 164845460) has the molecular formula C40H22N4O and a molecular weight of 574.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID164845460
Molecular FormulaC40H22N4O
Molecular Weight574.64 g/mol
Exact Mass574.18
IUPAC Name11-[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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6cccc7c8ccnc9oc4c(c98)c5c67)n3)c2)cc1
InChIInChI=1S/C40H22N4O/c1-3-9-23(10-4-1)26-14-7-15-28(21-26)38-42-37(25-11-5-2-6-12-25)43-39(44-38)31-22-27-18-17-24-13-8-16-29-30-19-20-41-40-34(30)35(36(31)45-40)33(27)32(24)29/h1-22H
InChIKeyMGOSEQRUQKBBCS-UHFFFAOYSA-N
XLogP10.17
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
8-benzo[c]phenanthren-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785391
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-[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]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167410521
2-[3-[3-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167412455
2-[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]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 167412222
12-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 163838636
17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631304
17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631447
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-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-[2-[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]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167413166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccc6cccc7c8ccnc9oc4c(c98)c5c67)n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is MGOSEQRUQKBBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O/c1-3-9-23(10-4-1)26-14-7-15-28(21-26)38-42-37(25-11-5-2-6-12-25)43-39(44-38)31-22-27-18-17-24-13-8-16-29-30-19-20-41-40-34(30)35(36(31)45-40)33(27)32(24)29/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 574.64 g/mol, XLogP of 10.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164845460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).