24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

C45H31BrN4O — CID 136674981

IUPAC24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESCOC1=Nc2c(Br)c1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C45H31BrN4O/c1-51-45-42-40(30-18-10-4-11-19-30)36-26-24-34(48-36)38(28-14-6-2-7-15-28)32-22-23-33(47-32)39(29-16-8-3-9-17-29)35-25-27-37(49-35)41(44(50-45)43(42)46)31-20-12-5-13-21-31/h2-27,48-49H,1H3/b38-32-,38-34-,39-33-,39-35-,40-36-,41-37-,42-40+,44-41+
InChIKeyNVLLMPQMQDFOJA-ZEQVXYTKSA-N
MW723.67 g/mol
LogP12.25
Rot. Bonds4

About 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (PubChem CID 136674981) has the molecular formula C45H31BrN4O and a molecular weight of 723.67 g/mol. Its IUPAC name is 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
PubChem CID136674981
Molecular FormulaC45H31BrN4O
Molecular Weight723.67 g/mol
Exact Mass722.17
IUPAC Name24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESCOC1=Nc2c(Br)c1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C45H31BrN4O/c1-51-45-42-40(30-18-10-4-11-19-30)36-26-24-34(48-36)38(28-14-6-2-7-15-28)32-22-23-33(47-32)39(29-16-8-3-9-17-29)35-25-27-37(49-35)41(44(50-45)43(42)46)31-20-12-5-13-21-31/h2-27,48-49H,1H3/b38-32-,38-34-,39-33-,39-35-,40-36-,41-37-,42-40+,44-41+
InChIKeyNVLLMPQMQDFOJA-ZEQVXYTKSA-N
XLogP12.25
TPSA66.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.67
LogP ≤ 512.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene with MolForge

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Related Compounds

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5-(2-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
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15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
CID 136777623
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
(2R,3S)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2,3-diol
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2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
CID 177390418
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
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Frequently Asked Questions

What is the IUPAC name of 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The IUPAC name of 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (CID 136674981) is 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is COC1=Nc2c(Br)c1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.
What is the InChIKey of 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The InChIKey is NVLLMPQMQDFOJA-ZEQVXYTKSA-N. The full InChI is InChI=1S/C45H31BrN4O/c1-51-45-42-40(30-18-10-4-11-19-30)36-26-24-34(48-36)38(28-14-6-2-7-15-28)32-22-23-33(47-32)39(29-16-8-3-9-17-29)35-25-27-37(49-35)41(44(50-45)43(42)46)31-20-12-5-13-21-31/h2-27,48-49H,1H3/b38-32-,38-34-,39-33-,39-35-,40-36-,41-37-,42-40+,44-41+.
What are the key properties of 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene has a molecular weight of 723.67 g/mol, XLogP of 12.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-bromo-5-methoxy-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 136674981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).