13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile

C46H28N2 — CID 169156585

IUPAC13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile
SMILESN#Cc1cc2[nH]c3cc4c(cc3c2c2c1C1c3ccccc3C2c2ccccc21)-c1ccccc1C4(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H28N2/c47-26-27-23-40-44(45-41(27)42-31-18-7-9-20-33(31)43(45)34-21-10-8-19-32(34)42)36-24-35-30-17-11-12-22-37(30)46(28-13-3-1-4-14-28,29-15-5-2-6-16-29)38(35)25-39(36)48-40/h1-25,42-43,48H
InChIKeyFRDLMFFMNXNJTI-UHFFFAOYSA-N
MW608.74 g/mol
LogP10.54
Rot. Bonds2

About 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile

13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile (PubChem CID 169156585) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile.

Molecular Properties

Compound Name13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile
PubChem CID169156585
Molecular FormulaC46H28N2
Molecular Weight608.74 g/mol
Exact Mass608.23
IUPAC Name13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile
SMILESN#Cc1cc2[nH]c3cc4c(cc3c2c2c1C1c3ccccc3C2c2ccccc21)-c1ccccc1C4(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H28N2/c47-26-27-23-40-44(45-41(27)42-31-18-7-9-20-33(31)43(45)34-21-10-8-19-32(34)42)36-24-35-30-17-11-12-22-37(30)46(28-13-3-1-4-14-28,29-15-5-2-6-16-29)38(35)25-39(36)48-40/h1-25,42-43,48H
InChIKeyFRDLMFFMNXNJTI-UHFFFAOYSA-N
XLogP10.54
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile with MolForge

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Related Compounds

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spiro[11-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-1(23),2(14),3,5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]
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CID 142380416
11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene
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9,9-diphenylfluorene;methane
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5-[9-(3,5-dicyano-4-hydroxyphenyl)fluoren-9-yl]-2-hydroxybenzene-1,3-dicarbonitrile
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2-[11-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-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]-4,6-diphenyl-1,3,5-triazine
CID 165151481

Frequently Asked Questions

What is the IUPAC name of 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile?
The IUPAC name of 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile (CID 169156585) is 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile.
What is the SMILES notation for 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile?
The canonical SMILES for 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile is N#Cc1cc2[nH]c3cc4c(cc3c2c2c1C1c3ccccc3C2c2ccccc21)-c1ccccc1C4(c1ccccc1)c1ccccc1.
What is the InChIKey of 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile?
The InChIKey is FRDLMFFMNXNJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c47-26-27-23-40-44(45-41(27)42-31-18-7-9-20-33(31)43(45)34-21-10-8-19-32(34)42)36-24-35-30-17-11-12-22-37(30)46(28-13-3-1-4-14-28,29-15-5-2-6-16-29)38(35)25-39(36)48-40/h1-25,42-43,48H.
What are the key properties of 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile?
13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile has a molecular weight of 608.74 g/mol, XLogP of 10.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile is sourced from PubChem (CID 169156585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).