2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine

C49H29N3O — CID 176877771

IUPAC2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4oc5ccc6ccc7ccccc7c6c5c4c3)n2)cc1
InChIInChI=1S/C49H29N3O/c1-2-10-30(11-3-1)38-15-8-9-17-41(38)49-51-47(35-22-25-39-34(28-35)21-19-31-12-4-6-14-37(31)39)50-48(52-49)36-24-26-43-42(29-36)46-44(53-43)27-23-33-20-18-32-13-5-7-16-40(32)45(33)46/h1-29H
InChIKeyQLCOURUXHHJGIT-UHFFFAOYSA-N
MW675.79 g/mol
LogP13.05
Rot. Bonds4

About 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine

2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 176877771) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine
PubChem CID176877771
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4oc5ccc6ccc7ccccc7c6c5c4c3)n2)cc1
InChIInChI=1S/C49H29N3O/c1-2-10-30(11-3-1)38-15-8-9-17-41(38)49-51-47(35-22-25-39-34(28-35)21-19-31-12-4-6-14-37(31)39)50-48(52-49)36-24-26-43-42(29-36)46-44(53-43)27-23-33-20-18-32-13-5-7-16-40(32)45(33)46/h1-29H
InChIKeyQLCOURUXHHJGIT-UHFFFAOYSA-N
XLogP13.05
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-(8-phenanthren-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142353054
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
2,4-dinaphthalen-1-yl-6-naphtho[2,1-b][1]benzofuran-2-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-naphtho[2,1-b][1]benzofuran-1-yl-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-3-yl-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine;2-naphtho[2,1-b][1]benzofuran-4-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 164953184
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-(12-phenylbenzo[g]phenanthren-3-yl)-1,3,5-triazine;2,4-diphenyl-6-(12-phenylbenzo[c]phenanthren-2-yl)-1,3,5-triazine
CID 162244193
2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 140946810
2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166743657
2-chrysen-2-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 168739839
2-dibenzofuran-4-yl-4-phenanthren-4-yl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 169278592
2-[4-(8-phenanthren-3-yldibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946132
2-dibenzofuran-2-yl-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine
CID 169278620
2-dibenzofuran-2-yl-4-[2-[2-(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 167410686
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742412

Frequently Asked Questions

What is the IUPAC name of 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine (CID 176877771) is 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4oc5ccc6ccc7ccccc7c6c5c4c3)n2)cc1.
What is the InChIKey of 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is QLCOURUXHHJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-2-10-30(11-3-1)38-15-8-9-17-41(38)49-51-47(35-22-25-39-34(28-35)21-19-31-12-4-6-14-37(31)39)50-48(52-49)36-24-26-43-42(29-36)46-44(53-43)27-23-33-20-18-32-13-5-7-16-40(32)45(33)46/h1-29H.
What are the key properties of 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine?
2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 675.79 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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-5-yl)-4-phenanthren-2-yl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176877771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).