9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene

C38H22N4OS — CID 162487003

IUPAC9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene
SMILESc1cc(Oc2ccc3c4cc5sc6ccccc6c5cc4n4ccnc4c3c2)cc(-n2c3ccccc3c3cccnc32)c1
InChIInChI=1S/C38H22N4OS/c1-3-12-33-27(9-1)29-11-6-16-39-38(29)42(33)23-7-5-8-24(19-23)43-25-14-15-26-30-22-36-31(28-10-2-4-13-35(28)44-36)21-34(30)41-18-17-40-37(41)32(26)20-25/h1-22H
InChIKeyKEZDRAOSFDHDDX-UHFFFAOYSA-N
MW582.69 g/mol
LogP10.29
Rot. Bonds3

About 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene

9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene (PubChem CID 162487003) has the molecular formula C38H22N4OS and a molecular weight of 582.69 g/mol. Its IUPAC name is 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene
PubChem CID162487003
Molecular FormulaC38H22N4OS
Molecular Weight582.69 g/mol
Exact Mass582.15
IUPAC Name9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene
SMILESc1cc(Oc2ccc3c4cc5sc6ccccc6c5cc4n4ccnc4c3c2)cc(-n2c3ccccc3c3cccnc32)c1
InChIInChI=1S/C38H22N4OS/c1-3-12-33-27(9-1)29-11-6-16-39-38(29)42(33)23-7-5-8-24(19-23)43-25-14-15-26-30-22-36-31(28-10-2-4-13-35(28)44-36)21-34(30)41-18-17-40-37(41)32(26)20-25/h1-22H
InChIKeyKEZDRAOSFDHDDX-UHFFFAOYSA-N
XLogP10.29
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene with MolForge

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Related Compounds

9-imidazo[1,2-f]phenanthridin-11-yloxy-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene
CID 162487172
imidazo[1,2-f]phenanthridin-11-yl-diphenyl-[3-(20-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-10-yl)phenyl]silane
CID 140952139
16-phenyl-9-[(16-phenyl-2,5,16-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaen-9-yl)oxy]-2,5,16-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene
CID 162487214
9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948681
3-imidazo[1,2-f]phenanthridin-11-yloxy-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole
CID 140953707
18,27-dithia-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.020,28.021,26]hentriaconta-1,3(15),5,7,9,11,13,16,19(31),20(28),21,23,25,29-tetradecaene
CID 163597130
9-(6-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610806
18-imidazo[1,2-f]phenanthridin-11-yloxy-14,14-diphenyl-21-pyridin-2-yl-10-thia-21-aza-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 140953592
9-(8-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)pyrido[2,3-b]indole
CID 132568147
CID 162487227
CID 162487227
17-imidazo[1,2-f]phenanthridin-11-yloxy-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 140955732
9-[9-(3-pyridin-2-yloxyphenyl)carbazol-2-yl]pyrido[2,3-b]indole
CID 140680930

Frequently Asked Questions

What is the IUPAC name of 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene?
The IUPAC name of 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene (CID 162487003) is 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene.
What is the SMILES notation for 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene?
The canonical SMILES for 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene is c1cc(Oc2ccc3c4cc5sc6ccccc6c5cc4n4ccnc4c3c2)cc(-n2c3ccccc3c3cccnc32)c1.
What is the InChIKey of 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene?
The InChIKey is KEZDRAOSFDHDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4OS/c1-3-12-33-27(9-1)29-11-6-16-39-38(29)42(33)23-7-5-8-24(19-23)43-25-14-15-26-30-22-36-31(28-10-2-4-13-35(28)44-36)21-34(30)41-18-17-40-37(41)32(26)20-25/h1-22H.
What are the key properties of 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene?
9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene has a molecular weight of 582.69 g/mol, XLogP of 10.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene is sourced from PubChem (CID 162487003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).