22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene

C48H32N4O — CID 176821515

IUPAC22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(N5Cn6c7ccccc7c7ccccc7c7ccccc7c7cccc5c76)c4)cc32)nc1
InChIInChI=1S/C48H32N4O/c1-3-17-37-35(15-1)36-16-2-4-18-38(36)42-21-12-24-45-48(42)51(43-22-7-5-19-39(37)43)31-50(45)32-13-11-14-33(29-32)53-34-26-27-41-40-20-6-8-23-44(40)52(46(41)30-34)47-25-9-10-28-49-47/h1-30H,31H2
InChIKeyYAQPFVYCTZDBCF-UHFFFAOYSA-N
MW680.81 g/mol
LogP12.62
Rot. Bonds4

About 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene

22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene (PubChem CID 176821515) has the molecular formula C48H32N4O and a molecular weight of 680.81 g/mol. Its IUPAC name is 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene.

Molecular Properties

Compound Name22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
PubChem CID176821515
Molecular FormulaC48H32N4O
Molecular Weight680.81 g/mol
Exact Mass680.26
IUPAC Name22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(N5Cn6c7ccccc7c7ccccc7c7ccccc7c7cccc5c76)c4)cc32)nc1
InChIInChI=1S/C48H32N4O/c1-3-17-37-35(15-1)36-16-2-4-18-38(36)42-21-12-24-45-48(42)51(43-22-7-5-19-39(37)43)31-50(45)32-13-11-14-33(29-32)53-34-26-27-41-40-20-6-8-23-44(40)52(46(41)30-34)47-25-9-10-28-49-47/h1-30H,31H2
InChIKeyYAQPFVYCTZDBCF-UHFFFAOYSA-N
XLogP12.62
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene with MolForge

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Related Compounds

9-pyridin-2-yl-2-[3-(3,5,6-trimethyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155606671
1-methyl-3-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-benzo[e]benzimidazole
CID 164731668
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
9-pyridin-2-yl-2-[3-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 140958316
2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-phenyl-2-pyridinyl)carbazole
CID 167401547
2-(3-pyrazol-1-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140794986
8,8-dimethyl-14-phenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
CID 155616602
22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(9,9'-spirobi[fluorene]-3-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14,16,18,23,25-dodecaene
CID 177303449
5-tert-butyl-18-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2(7),3,5,8,10,12,14(19),15,17,23,25-dodecaene
CID 177075276
14-phenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxyspiro[1,14-diaza-8-germatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene-8,5'-benzo[b][1]benzogermole]
CID 155616684
10-tert-butyl-18-(3-tert-butyl-5-deuteriophenyl)-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14(19),15,17,23,25-dodecaene
CID 177075368
22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
CID 177075484

Frequently Asked Questions

What is the IUPAC name of 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene?
The IUPAC name of 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene (CID 176821515) is 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene.
What is the SMILES notation for 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene?
The canonical SMILES for 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene is c1ccc(-n2c3ccccc3c3ccc(Oc4cccc(N5Cn6c7ccccc7c7ccccc7c7ccccc7c7cccc5c76)c4)cc32)nc1.
What is the InChIKey of 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene?
The InChIKey is YAQPFVYCTZDBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O/c1-3-17-37-35(15-1)36-16-2-4-18-38(36)42-21-12-24-45-48(42)51(43-22-7-5-19-39(37)43)31-50(45)32-13-11-14-33(29-32)53-34-26-27-41-40-20-6-8-23-44(40)52(46(41)30-34)47-25-9-10-28-49-47/h1-30H,31H2.
What are the key properties of 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene?
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene has a molecular weight of 680.81 g/mol, XLogP of 12.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene is sourced from PubChem (CID 176821515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).