14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C112H74N4O — CID 88889348

IUPAC14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1nc(-c2cccc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c4)c2)nc(-c2cccc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c4)c2)n1)c1ccccc1O3
InChIInChI=1S/C112H74N4O/c1-112(2)103-54-12-11-49-101(103)102-69-108-106(70-104(102)112)116(105-55-13-14-56-107(105)117-108)111-114-109(85-43-19-37-79(61-85)91-65-87(75-33-15-39-81(57-75)97-50-21-29-71-25-3-7-45-93(71)97)63-88(66-91)76-34-16-40-82(58-76)98-51-22-30-72-26-4-8-46-94(72)98)113-110(115-111)86-44-20-38-80(62-86)92-67-89(77-35-17-41-83(59-77)99-52-23-31-73-27-5-9-47-95(73)99)64-90(68-92)78-36-18-42-84(60-78)100-53-24-32-74-28-6-10-48-96(74)100/h3-70H,1-2H3
InChIKeyDNQFAYIBQFLBHB-UHFFFAOYSA-N
MW1491.85 g/mol
LogP30.37
Rot. Bonds13

About 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 88889348) has the molecular formula C112H74N4O and a molecular weight of 1491.85 g/mol. Its IUPAC name is 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID88889348
Molecular FormulaC112H74N4O
Molecular Weight1491.85 g/mol
Exact Mass1490.59
IUPAC Name14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1nc(-c2cccc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c4)c2)nc(-c2cccc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c4)c2)n1)c1ccccc1O3
InChIInChI=1S/C112H74N4O/c1-112(2)103-54-12-11-49-101(103)102-69-108-106(70-104(102)112)116(105-55-13-14-56-107(105)117-108)111-114-109(85-43-19-37-79(61-85)91-65-87(75-33-15-39-81(57-75)97-50-21-29-71-25-3-7-45-93(71)97)63-88(66-91)76-34-16-40-82(58-76)98-51-22-30-72-26-4-8-46-94(72)98)113-110(115-111)86-44-20-38-80(62-86)92-67-89(77-35-17-41-83(59-77)99-52-23-31-73-27-5-9-47-95(73)99)64-90(68-92)78-36-18-42-84(60-78)100-53-24-32-74-28-6-10-48-96(74)100/h3-70H,1-2H3
InChIKeyDNQFAYIBQFLBHB-UHFFFAOYSA-N
XLogP30.37
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001491.85
LogP ≤ 530.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 88889348) is 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2cc3c(cc21)N(c1nc(-c2cccc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c4)c2)nc(-c2cccc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5cccc(-c6cccc7ccccc67)c5)c4)c2)n1)c1ccccc1O3.
What is the InChIKey of 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is DNQFAYIBQFLBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H74N4O/c1-112(2)103-54-12-11-49-101(103)102-69-108-106(70-104(102)112)116(105-55-13-14-56-107(105)117-108)111-114-109(85-43-19-37-79(61-85)91-65-87(75-33-15-39-81(57-75)97-50-21-29-71-25-3-7-45-93(71)97)63-88(66-91)76-34-16-40-82(58-76)98-51-22-30-72-26-4-8-46-94(72)98)113-110(115-111)86-44-20-38-80(62-86)92-67-89(77-35-17-41-83(59-77)99-52-23-31-73-27-5-9-47-95(73)99)64-90(68-92)78-36-18-42-84(60-78)100-53-24-32-74-28-6-10-48-96(74)100/h3-70H,1-2H3.
What are the key properties of 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 1491.85 g/mol, XLogP of 30.37, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4,6-bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 88889348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).