12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

C52H51N5O — CID 135149061

IUPAC12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
SMILESCC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c(c3)c3ncc5n3c3c(cccc43)C(C)(C)C5(C)C)cc(-n3c4ccccc4c4cccnc43)n2)c(C(C)C)c1
InChIInChI=1S/C52H51N5O/c1-29(2)32-23-39(30(3)4)47(40(24-32)31(5)6)43-26-34(27-46(55-43)56-44-19-12-11-15-36(44)38-17-14-22-53-49(38)56)58-33-20-21-35-37-16-13-18-42-48(37)57-45(52(9,10)51(42,7)8)28-54-50(57)41(35)25-33/h11-31H,1-10H3
InChIKeyPAUJXKDJHNDMKU-UHFFFAOYSA-N
MW762.01 g/mol
LogP13.93
Rot. Bonds7

About 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (PubChem CID 135149061) has the molecular formula C52H51N5O and a molecular weight of 762.01 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

Molecular Properties

Compound Name12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
PubChem CID135149061
Molecular FormulaC52H51N5O
Molecular Weight762.01 g/mol
Exact Mass761.41
IUPAC Name12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
SMILESCC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c(c3)c3ncc5n3c3c(cccc43)C(C)(C)C5(C)C)cc(-n3c4ccccc4c4cccnc43)n2)c(C(C)C)c1
InChIInChI=1S/C52H51N5O/c1-29(2)32-23-39(30(3)4)47(40(24-32)31(5)6)43-26-34(27-46(55-43)56-44-19-12-11-15-36(44)38-17-14-22-53-49(38)56)58-33-20-21-35-37-16-13-18-42-48(37)57-45(52(9,10)51(42,7)8)28-54-50(57)41(35)25-33/h11-31H,1-10H3
InChIKeyPAUJXKDJHNDMKU-UHFFFAOYSA-N
XLogP13.93
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.01
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The IUPAC name of 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (CID 135149061) is 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.
What is the SMILES notation for 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The canonical SMILES for 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is CC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c(c3)c3ncc5n3c3c(cccc43)C(C)(C)C5(C)C)cc(-n3c4ccccc4c4cccnc43)n2)c(C(C)C)c1.
What is the InChIKey of 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The InChIKey is PAUJXKDJHNDMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51N5O/c1-29(2)32-23-39(30(3)4)47(40(24-32)31(5)6)43-26-34(27-46(55-43)56-44-19-12-11-15-36(44)38-17-14-22-53-49(38)56)58-33-20-21-35-37-16-13-18-42-48(37)57-45(52(9,10)51(42,7)8)28-54-50(57)41(35)25-33/h11-31H,1-10H3.
What are the key properties of 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene has a molecular weight of 762.01 g/mol, XLogP of 13.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13-tetramethyl-5-[[2-pyrido[2,3-b]indol-9-yl-6-[2,4,6-tri(propan-2-yl)phenyl]-4-pyridinyl]oxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is sourced from PubChem (CID 135149061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).