2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine

C55H35N3 — CID 137393598

IUPAC2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C55H35N3/c1-3-17-36(18-4-1)40-21-7-15-29-48(40)54-56-53(57-55(58-54)49-30-16-8-22-41(49)37-19-5-2-6-20-37)39-33-31-38(32-34-39)50-35-51-44-25-10-9-23-42(44)43-24-11-13-27-46(43)52(51)47-28-14-12-26-45(47)50/h1-35H
InChIKeyDKFATPMNFWXKRO-UHFFFAOYSA-N
MW737.91 g/mol
LogP14.49
Rot. Bonds6

About 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine

2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine (PubChem CID 137393598) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
PubChem CID137393598
Molecular FormulaC55H35N3
Molecular Weight737.91 g/mol
Exact Mass737.28
IUPAC Name2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C55H35N3/c1-3-17-36(18-4-1)40-21-7-15-29-48(40)54-56-53(57-55(58-54)49-30-16-8-22-41(49)37-19-5-2-6-20-37)39-33-31-38(32-34-39)50-35-51-44-25-10-9-23-42(44)43-24-11-13-27-46(43)52(51)47-28-14-12-26-45(47)50/h1-35H
InChIKeyDKFATPMNFWXKRO-UHFFFAOYSA-N
XLogP14.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137393008
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 137393003
2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine;2-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159919975
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 137393601
2-fluoranthen-2-yl-4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393164
2-(4-naphthalen-1-ylphenyl)-4-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 137392755
2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine
CID 137392729
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 158384706
2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167087474
2-[3-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 137393351
2-dibenzothiophen-3-yl-4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393497
2-dibenzofuran-4-yl-4-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine (CID 137393598) is 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is DKFATPMNFWXKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-3-17-36(18-4-1)40-21-7-15-29-48(40)54-56-53(57-55(58-54)49-30-16-8-22-41(49)37-19-5-2-6-20-37)39-33-31-38(32-34-39)50-35-51-44-25-10-9-23-42(44)43-24-11-13-27-46(43)52(51)47-28-14-12-26-45(47)50/h1-35H.
What are the key properties of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine?
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 137393598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).