12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

C51H30N4O — CID 118375888

IUPAC12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4c(c5ccccc5n4-c4ccccc4)c4c3ccc3c5ccccc5oc34)n2)cc1
InChIInChI=1S/C51H30N4O/c1-3-15-31(16-4-1)49-52-50(41-29-32-17-7-8-20-34(32)35-21-9-10-22-36(35)41)54-51(53-49)42-30-44-46(40-24-11-13-25-43(40)55(44)33-18-5-2-6-19-33)47-38(42)27-28-39-37-23-12-14-26-45(37)56-48(39)47/h1-30H
InChIKeyBNIYEWKHTPWXHB-UHFFFAOYSA-N
MW714.83 g/mol
LogP13.33
Rot. Bonds4

About 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (PubChem CID 118375888) has the molecular formula C51H30N4O and a molecular weight of 714.83 g/mol. Its IUPAC name is 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
PubChem CID118375888
Molecular FormulaC51H30N4O
Molecular Weight714.83 g/mol
Exact Mass714.24
IUPAC Name12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4c(c5ccccc5n4-c4ccccc4)c4c3ccc3c5ccccc5oc34)n2)cc1
InChIInChI=1S/C51H30N4O/c1-3-15-31(16-4-1)49-52-50(41-29-32-17-7-8-20-34(32)35-21-9-10-22-36(35)41)54-51(53-49)42-30-44-46(40-24-11-13-25-43(40)55(44)33-18-5-2-6-19-33)47-38(42)27-28-39-37-23-12-14-26-45(37)56-48(39)47/h1-30H
InChIKeyBNIYEWKHTPWXHB-UHFFFAOYSA-N
XLogP13.33
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.83
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647144
3-(4-naphtho[1,2-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 146658073
10-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-15-oxa-10-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166078
5-(4-naphtho[2,1-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 155485303
4-dibenzofuran-4-yl-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 171437968
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-9-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole;10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-10-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 165103461
9-[4-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014536
5-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
CID 153459676
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 134489560
8-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 163505765
9-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169015013
9-[4-(4-carbazol-9-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166875116

Frequently Asked Questions

What is the IUPAC name of 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The IUPAC name of 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (CID 118375888) is 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4c(c5ccccc5n4-c4ccccc4)c4c3ccc3c5ccccc5oc34)n2)cc1.
What is the InChIKey of 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The InChIKey is BNIYEWKHTPWXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4O/c1-3-15-31(16-4-1)49-52-50(41-29-32-17-7-8-20-34(32)35-21-9-10-22-36(35)41)54-51(53-49)42-30-44-46(40-24-11-13-25-43(40)55(44)33-18-5-2-6-19-33)47-38(42)27-28-39-37-23-12-14-26-45(37)56-48(39)47/h1-30H.
What are the key properties of 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene has a molecular weight of 714.83 g/mol, XLogP of 13.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 118375888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).