12-[4-(8,10b-dihydropyren-1-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

C53H32N4O — CID 118375893

IUPAC12-[4-(8,10b-dihydropyren-1-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
SMILESC1=CC2=C3C(=CC=C4C(c5nc(-c6ccccc6)nc(-c6cc7c(c8ccccc8n7-c7ccccc7)c7c6ccc6c8ccccc8oc67)n5)=CC=C(C=C2)C43)C1
InChIInChI=1S/C53H32N4O/c1-3-12-34(13-4-1)51-54-52(40-27-25-33-23-22-31-14-11-15-32-24-26-37(40)47(33)46(31)32)56-53(55-51)42-30-44-48(41-19-7-9-20-43(41)57(44)35-16-5-2-6-17-35)49-38(42)28-29-39-36-18-8-10-21-45(36)58-50(39)49/h1-14,16-30,47H,15H2
InChIKeyGSIDMPPCXGMIDA-UHFFFAOYSA-N
MW740.87 g/mol
LogP12.99
Rot. Bonds4

About 12-[4-(8,10b-dihydropyren-1-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-(8,10b-dihydropyren-1-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 118375893) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 12-[4-(8,10b-dihydropyren-1-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-(8,10b-dihydropyren-1-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 CID118375893
Molecular FormulaC53H32N4O
Molecular Weight740.87 g/mol
Exact Mass740.26
IUPAC Name12-[4-(8,10b-dihydropyren-1-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
SMILESC1=CC2=C3C(=CC=C4C(c5nc(-c6ccccc6)nc(-c6cc7c(c8ccccc8n7-c7ccccc7)c7c6ccc6c8ccccc8oc67)n5)=CC=C(C=C2)C43)C1
InChIInChI=1S/C53H32N4O/c1-3-12-34(13-4-1)51-54-52(40-27-25-33-23-22-31-14-11-15-32-24-26-37(40)47(33)46(31)32)56-53(55-51)42-30-44-48(41-19-7-9-20-43(41)57(44)35-16-5-2-6-17-35)49-38(42)28-29-39-36-18-8-10-21-45(36)58-50(39)49/h1-14,16-30,47H,15H2
InChIKeyGSIDMPPCXGMIDA-UHFFFAOYSA-N
XLogP12.99
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[4-(8,10b-dihydropyren-1-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

12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-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 118375907
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
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
2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine
CID 142490992
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-[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
3-(4-naphtho[1,2-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 146658073
5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 160969455
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 163831649
9-[3-(4-dibenzofuran-1-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 166592032
9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole;9-[2-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole;6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;9-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 162138732

Frequently Asked Questions

What is the IUPAC name of 12-[4-(8,10b-dihydropyren-1-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-(8,10b-dihydropyren-1-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 118375893) is 12-[4-(8,10b-dihydropyren-1-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-(8,10b-dihydropyren-1-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-(8,10b-dihydropyren-1-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 C1=CC2=C3C(=CC=C4C(c5nc(-c6ccccc6)nc(-c6cc7c(c8ccccc8n7-c7ccccc7)c7c6ccc6c8ccccc8oc67)n5)=CC=C(C=C2)C43)C1.
What is the InChIKey of 12-[4-(8,10b-dihydropyren-1-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 GSIDMPPCXGMIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c1-3-12-34(13-4-1)51-54-52(40-27-25-33-23-22-31-14-11-15-32-24-26-37(40)47(33)46(31)32)56-53(55-51)42-30-44-48(41-19-7-9-20-43(41)57(44)35-16-5-2-6-17-35)49-38(42)28-29-39-36-18-8-10-21-45(36)58-50(39)49/h1-14,16-30,47H,15H2.
What are the key properties of 12-[4-(8,10b-dihydropyren-1-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-(8,10b-dihydropyren-1-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 740.87 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(8,10b-dihydropyren-1-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 118375893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).