21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene

C47H33N5 — CID 136739940

IUPAC21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
SMILESCn1cc2c(c1)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2
InChIInChI=1S/C47H33N5/c1-52-28-34-35(29-52)47-45(33-20-12-5-13-21-33)41-27-25-39(50-41)43(31-16-8-3-9-17-31)37-23-22-36(48-37)42(30-14-6-2-7-15-30)38-24-26-40(49-38)44(46(34)51-47)32-18-10-4-11-19-32/h2-29,49-50H,1H3/b42-36-,42-38-,43-37-,43-39-,44-40-,45-41-,46-44-,47-45-
InChIKeyXKLVDNOHLGZLJX-LTBSCNPVSA-N
MW667.82 g/mol
LogP11.83
Rot. Bonds4

About 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene

21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene (PubChem CID 136739940) has the molecular formula C47H33N5 and a molecular weight of 667.82 g/mol. Its IUPAC name is 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene.

Molecular Properties

Compound Name21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
PubChem CID136739940
Molecular FormulaC47H33N5
Molecular Weight667.82 g/mol
Exact Mass667.27
IUPAC Name21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
SMILESCn1cc2c(c1)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2
InChIInChI=1S/C47H33N5/c1-52-28-34-35(29-52)47-45(33-20-12-5-13-21-33)41-27-25-39(50-41)43(31-16-8-3-9-17-31)37-23-22-36(48-37)42(30-14-6-2-7-15-30)38-24-26-40(49-38)44(46(34)51-47)32-18-10-4-11-19-32/h2-29,49-50H,1H3/b42-36-,42-38-,43-37-,43-39-,44-40-,45-41-,46-44-,47-45-
InChIKeyXKLVDNOHLGZLJX-LTBSCNPVSA-N
XLogP11.83
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.82
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene with MolForge

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Related Compounds

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CID 101445463
20,21,22,23-tetrafluoro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19(24),20,22-tridecaene
CID 135401516
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
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dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
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CID 175208777
CID 175208777
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
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5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
7-bromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene?
The IUPAC name of 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene (CID 136739940) is 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene.
What is the SMILES notation for 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene?
The canonical SMILES for 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene is Cn1cc2c(c1)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2.
What is the InChIKey of 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene?
The InChIKey is XKLVDNOHLGZLJX-LTBSCNPVSA-N. The full InChI is InChI=1S/C47H33N5/c1-52-28-34-35(29-52)47-45(33-20-12-5-13-21-33)41-27-25-39(50-41)43(31-16-8-3-9-17-31)37-23-22-36(48-37)42(30-14-6-2-7-15-30)38-24-26-40(49-38)44(46(34)51-47)32-18-10-4-11-19-32/h2-29,49-50H,1H3/b42-36-,42-38-,43-37-,43-39-,44-40-,45-41-,46-44-,47-45-.
What are the key properties of 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene?
21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene has a molecular weight of 667.82 g/mol, XLogP of 11.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene is sourced from PubChem (CID 136739940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).