2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C90H55BrN6 — CID 118065884

IUPAC2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cccc(-c2cc(-c3ccccc3)c3c4cccc5c6c(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c(-c7ccccc7)cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c6cccc(c3c2-c2ccccc2)c6c45)c1
InChIInChI=1S/C90H55BrN6/c91-68-46-24-42-64(53-68)75-55-74(57-29-10-2-11-30-57)81-69-47-25-50-72-79(69)80-70(48-26-49-71(80)83(81)77(75)58-31-12-3-13-32-58)82-76(63-41-22-44-66(51-63)89-94-85(59-33-14-4-15-34-59)92-86(95-89)60-35-16-5-17-36-60)54-73(56-27-8-1-9-28-56)78(84(72)82)65-43-23-45-67(52-65)90-96-87(61-37-18-6-19-38-61)93-88(97-90)62-39-20-7-21-40-62/h1-55H
InChIKeyKPVKXTPYUYCMPJ-UHFFFAOYSA-N
MW1300.38 g/mol
LogP24.03
Rot. Bonds12

About 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 118065884) has the molecular formula C90H55BrN6 and a molecular weight of 1300.38 g/mol. Its IUPAC name is 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID118065884
Molecular FormulaC90H55BrN6
Molecular Weight1300.38 g/mol
Exact Mass1298.37
IUPAC Name2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cccc(-c2cc(-c3ccccc3)c3c4cccc5c6c(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c(-c7ccccc7)cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c6cccc(c3c2-c2ccccc2)c6c45)c1
InChIInChI=1S/C90H55BrN6/c91-68-46-24-42-64(53-68)75-55-74(57-29-10-2-11-30-57)81-69-47-25-50-72-79(69)80-70(48-26-49-71(80)83(81)77(75)58-31-12-3-13-32-58)82-76(63-41-22-44-66(51-63)89-94-85(59-33-14-4-15-34-59)92-86(95-89)60-35-16-5-17-36-60)54-73(56-27-8-1-9-28-56)78(84(72)82)65-43-23-45-67(52-65)90-96-87(61-37-18-6-19-38-61)93-88(97-90)62-39-20-7-21-40-62/h1-55H
InChIKeyKPVKXTPYUYCMPJ-UHFFFAOYSA-N
XLogP24.03
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.38
LogP ≤ 524.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 118065884) is 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is Brc1cccc(-c2cc(-c3ccccc3)c3c4cccc5c6c(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c(-c7ccccc7)cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c6cccc(c3c2-c2ccccc2)c6c45)c1.
What is the InChIKey of 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KPVKXTPYUYCMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H55BrN6/c91-68-46-24-42-64(53-68)75-55-74(57-29-10-2-11-30-57)81-69-47-25-50-72-79(69)80-70(48-26-49-71(80)83(81)77(75)58-31-12-3-13-32-58)82-76(63-41-22-44-66(51-63)89-94-85(59-33-14-4-15-34-59)92-86(95-89)60-35-16-5-17-36-60)54-73(56-27-8-1-9-28-56)78(84(72)82)65-43-23-45-67(52-65)90-96-87(61-37-18-6-19-38-61)93-88(97-90)62-39-20-7-21-40-62/h1-55H.
What are the key properties of 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1300.38 g/mol, XLogP of 24.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[15-(3-bromophenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,14,17-triphenyl-3-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13(18),14,16,19(23),20-dodecaenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 118065884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).