3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene

C61H42N6 — CID 90270316

IUPAC3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c1c1ccc3c4cc(-c5ccccn5)ccc4n(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4)c3c1n2-c1ccccc1
InChIInChI=1S/C61H42N6/c1-61(2)51-26-13-12-25-48(51)55-54(61)49-34-33-47-50-38-43(52-27-14-15-36-62-52)30-35-53(50)66(56(47)57(49)67(55)45-23-10-5-11-24-45)46-31-28-39(29-32-46)42-21-16-22-44(37-42)60-64-58(40-17-6-3-7-18-40)63-59(65-60)41-19-8-4-9-20-41/h3-38H,1-2H3
InChIKeyRMPXIVIKPQXONP-UHFFFAOYSA-N
MW859.05 g/mol
LogP14.95
Rot. Bonds7

About 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene

3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene (PubChem CID 90270316) has the molecular formula C61H42N6 and a molecular weight of 859.05 g/mol. Its IUPAC name is 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
PubChem CID90270316
Molecular FormulaC61H42N6
Molecular Weight859.05 g/mol
Exact Mass858.35
IUPAC Name3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c1c1ccc3c4cc(-c5ccccn5)ccc4n(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4)c3c1n2-c1ccccc1
InChIInChI=1S/C61H42N6/c1-61(2)51-26-13-12-25-48(51)55-54(61)49-34-33-47-50-38-43(52-27-14-15-36-62-52)30-35-53(50)66(56(47)57(49)67(55)45-23-10-5-11-24-45)46-31-28-39(29-32-46)42-21-16-22-44(37-42)60-64-58(40-17-6-3-7-18-40)63-59(65-60)41-19-8-4-9-20-41/h3-38H,1-2H3
InChIKeyRMPXIVIKPQXONP-UHFFFAOYSA-N
XLogP14.95
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.05
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene?
The IUPAC name of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene (CID 90270316) is 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene is CC1(C)c2ccccc2-c2c1c1ccc3c4cc(-c5ccccn5)ccc4n(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4)c3c1n2-c1ccccc1.
What is the InChIKey of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene?
The InChIKey is RMPXIVIKPQXONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N6/c1-61(2)51-26-13-12-25-48(51)55-54(61)49-34-33-47-50-38-43(52-27-14-15-36-62-52)30-35-53(50)66(56(47)57(49)67(55)45-23-10-5-11-24-45)46-31-28-39(29-32-46)42-21-16-22-44(37-42)60-64-58(40-17-6-3-7-18-40)63-59(65-60)41-19-8-4-9-20-41/h3-38H,1-2H3.
What are the key properties of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene?
3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene has a molecular weight of 859.05 g/mol, XLogP of 14.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-7-pyridin-2-yl-3,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene is sourced from PubChem (CID 90270316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).