12,12,13,13-tetramethyl-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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

C58H55N5O — CID 135149058

IUPAC12,12,13,13-tetramethyl-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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(-c2ccc3c4ccc(Oc5ccc6c(c5)c5nc(-c7ccccc7)c7n5c5c(cccc65)C(C)(C)C7(C)C)cc4n(-c4ccccn4)c3n2)c(C(C)C)c1
InChIInChI=1S/C58H55N5O/c1-33(2)37-29-44(34(3)4)51(45(30-37)35(5)6)48-27-26-43-41-25-23-39(32-49(41)62(55(43)60-48)50-21-14-15-28-59-50)64-38-22-24-40-42-19-16-20-47-53(42)63-54(58(9,10)57(47,7)8)52(36-17-12-11-13-18-36)61-56(63)46(40)31-38/h11-35H,1-10H3
InChIKeyNWBIWIMPXYJNGS-UHFFFAOYSA-N
MW838.11 g/mol
LogP15.59
Rot. Bonds8

About 12,12,13,13-tetramethyl-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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 135149058) has the molecular formula C58H55N5O and a molecular weight of 838.11 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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 CID135149058
Molecular FormulaC58H55N5O
Molecular Weight838.11 g/mol
Exact Mass837.44
IUPAC Name12,12,13,13-tetramethyl-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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(-c2ccc3c4ccc(Oc5ccc6c(c5)c5nc(-c7ccccc7)c7n5c5c(cccc65)C(C)(C)C7(C)C)cc4n(-c4ccccn4)c3n2)c(C(C)C)c1
InChIInChI=1S/C58H55N5O/c1-33(2)37-29-44(34(3)4)51(45(30-37)35(5)6)48-27-26-43-41-25-23-39(32-49(41)62(55(43)60-48)50-21-14-15-28-59-50)64-38-22-24-40-42-19-16-20-47-53(42)63-54(58(9,10)57(47,7)8)52(36-17-12-11-13-18-36)61-56(63)46(40)31-38/h11-35H,1-10H3
InChIKeyNWBIWIMPXYJNGS-UHFFFAOYSA-N
XLogP15.59
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.11
LogP ≤ 515.59
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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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 135149058) is 12,12,13,13-tetramethyl-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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(-c2ccc3c4ccc(Oc5ccc6c(c5)c5nc(-c7ccccc7)c7n5c5c(cccc65)C(C)(C)C7(C)C)cc4n(-c4ccccn4)c3n2)c(C(C)C)c1.
What is the InChIKey of 12,12,13,13-tetramethyl-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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 NWBIWIMPXYJNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N5O/c1-33(2)37-29-44(34(3)4)51(45(30-37)35(5)6)48-27-26-43-41-25-23-39(32-49(41)62(55(43)60-48)50-21-14-15-28-59-50)64-38-22-24-40-42-19-16-20-47-53(42)63-54(58(9,10)57(47,7)8)52(36-17-12-11-13-18-36)61-56(63)46(40)31-38/h11-35H,1-10H3.
What are the key properties of 12,12,13,13-tetramethyl-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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 838.11 g/mol, XLogP of 15.59, 8 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-10-phenyl-5-[9-pyridin-2-yl-2-[2,4,6-tri(propan-2-yl)phenyl]pyrido[2,3-b]indol-7-yl]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 135149058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).