5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole

C61H36N4O — CID 166700233

IUPAC5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4c(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccccc6c5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C61H36N4O/c1-2-14-37(15-3-1)38-26-29-40(30-27-38)59-62-60(44-32-33-46-43(34-44)31-28-39-16-6-7-19-45(39)46)64-61(63-59)56-49-22-9-8-21-48(49)55-50-23-11-13-25-54(50)66-58(55)57(56)65-52-24-12-10-20-47(52)51-35-41-17-4-5-18-42(41)36-53(51)65/h1-36H
InChIKeyFQHGBRJBEWDJTI-UHFFFAOYSA-N
MW840.99 g/mol
LogP16.15
Rot. Bonds5

About 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole

5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole (PubChem CID 166700233) has the molecular formula C61H36N4O and a molecular weight of 840.99 g/mol. Its IUPAC name is 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole
PubChem CID166700233
Molecular FormulaC61H36N4O
Molecular Weight840.99 g/mol
Exact Mass840.29
IUPAC Name5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4c(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccccc6c5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C61H36N4O/c1-2-14-37(15-3-1)38-26-29-40(30-27-38)59-62-60(44-32-33-46-43(34-44)31-28-39-16-6-7-19-45(39)46)64-61(63-59)56-49-22-9-8-21-48(49)55-50-23-11-13-25-54(50)66-58(55)57(56)65-52-24-12-10-20-47(52)51-35-41-17-4-5-18-42(41)36-53(51)65/h1-36H
InChIKeyFQHGBRJBEWDJTI-UHFFFAOYSA-N
XLogP16.15
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 164714728
5-[4-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 167347729
5-[2-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 167347318
5-[3-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 167348049
5-[5-[4-dibenzofuran-3-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-6-yl]benzo[b]carbazole
CID 167348101
5-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 166699813
5-[1-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164714933
2-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 164721400
2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167348113
5-[4-[4,6-di(phenanthren-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 166700520
5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 164714916
9-[1-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 167032751

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole?
The IUPAC name of 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole (CID 166700233) is 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole?
The canonical SMILES for 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4c(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccccc6c5c5ccccc45)n3)cc2)cc1.
What is the InChIKey of 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole?
The InChIKey is FQHGBRJBEWDJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4O/c1-2-14-37(15-3-1)38-26-29-40(30-27-38)59-62-60(44-32-33-46-43(34-44)31-28-39-16-6-7-19-45(39)46)64-61(63-59)56-49-22-9-8-21-48(49)55-50-23-11-13-25-54(50)66-58(55)57(56)65-52-24-12-10-20-47(52)51-35-41-17-4-5-18-42(41)36-53(51)65/h1-36H.
What are the key properties of 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole?
5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole has a molecular weight of 840.99 g/mol, XLogP of 16.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]benzo[b]carbazole is sourced from PubChem (CID 166700233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).