2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C62H40N4 — CID 163569896

IUPAC2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccncc4)cc(-c4cccc(-c5ccc6c(c5)C5(c7ccc8ccccc8c7)c7ccccc7C6c6ccccc65)c4)c3)n2)cc1
InChIInChI=1S/C62H40N4/c1-3-15-42(16-4-1)59-64-60(43-17-5-2-6-18-43)66-61(65-59)50-36-48(41-30-32-63-33-31-41)35-49(37-50)45-21-13-20-44(34-45)47-27-29-54-57(39-47)62(51-28-26-40-14-7-8-19-46(40)38-51)55-24-11-9-22-52(55)58(54)53-23-10-12-25-56(53)62/h1-39,58H
InChIKeyFYLBJHFTKCIONK-UHFFFAOYSA-N
MW841.03 g/mol
LogP14.61
Rot. Bonds7

About 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163569896) has the molecular formula C62H40N4 and a molecular weight of 841.03 g/mol. Its IUPAC name is 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163569896
Molecular FormulaC62H40N4
Molecular Weight841.03 g/mol
Exact Mass840.33
IUPAC Name2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccncc4)cc(-c4cccc(-c5ccc6c(c5)C5(c7ccc8ccccc8c7)c7ccccc7C6c6ccccc65)c4)c3)n2)cc1
InChIInChI=1S/C62H40N4/c1-3-15-42(16-4-1)59-64-60(43-17-5-2-6-18-43)66-61(65-59)50-36-48(41-30-32-63-33-31-41)35-49(37-50)45-21-13-20-44(34-45)47-27-29-54-57(39-47)62(51-28-26-40-14-7-8-19-46(40)38-51)55-24-11-9-22-52(55)58(54)53-23-10-12-25-56(53)62/h1-39,58H
InChIKeyFYLBJHFTKCIONK-UHFFFAOYSA-N
XLogP14.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-(4-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine
CID 170722181
2-phenyl-4-[4-[11-[4-(4-phenyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-pyridin-4-yl-1,3,5-triazine
CID 165151206
2-[4-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
CID 168835981
2,4-bis(3,5-diphenylphenyl)-6-pyridin-4-yl-1,3,5-triazine
CID 153435475
2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165151326
2,4-diphenyl-6-(5-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine
CID 170722231
2-naphthalen-2-yl-4-[3-phenyl-4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 146187821
2-[3-[3-[3-(3-naphthalen-2-yl-5-phenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311605
2,4-bis(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazine;2-[3,5-bis(4-naphthalen-2-ylphenyl)phenyl]naphthalene;2-naphthalen-2-yl-4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 163792749
2-naphthalen-2-yl-4-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 171592063
2,4-diphenyl-6-[11-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-1,3,5-triazine
CID 165150713
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163606051

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 163569896) is 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccncc4)cc(-c4cccc(-c5ccc6c(c5)C5(c7ccc8ccccc8c7)c7ccccc7C6c6ccccc65)c4)c3)n2)cc1.
What is the InChIKey of 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FYLBJHFTKCIONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4/c1-3-15-42(16-4-1)59-64-60(43-17-5-2-6-18-43)66-61(65-59)50-36-48(41-30-32-63-33-31-41)35-49(37-50)45-21-13-20-44(34-45)47-27-29-54-57(39-47)62(51-28-26-40-14-7-8-19-46(40)38-51)55-24-11-9-22-52(55)58(54)53-23-10-12-25-56(53)62/h1-39,58H.
What are the key properties of 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 841.03 g/mol, XLogP of 14.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-naphthalen-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-5-pyridin-4-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163569896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).