6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C61H37N3OS — CID 163645229

IUPAC6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESC1=C(c2ccc3c(c2)sc2c3ccc3c(-c4cc5ccccc5c5ccccc45)nc4ccccc4c32)C=C(c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)CC1
InChIInChI=1S/C61H37N3OS/c1-2-13-36(14-3-1)53-35-54(64-61(63-53)41-26-27-46-45-21-9-11-24-55(45)65-56(46)33-41)40-17-12-16-37(31-40)38-25-28-47-48-29-30-50-58(60(48)66-57(47)34-38)49-22-8-10-23-52(49)62-59(50)51-32-39-15-4-5-18-42(39)43-19-6-7-20-44(43)51/h1-11,13-16,18-35H,12,17H2
InChIKeyIHQYWJHIGUSPST-UHFFFAOYSA-N
MW860.05 g/mol
LogP17.01
Rot. Bonds5

About 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 163645229) has the molecular formula C61H37N3OS and a molecular weight of 860.05 g/mol. Its IUPAC name is 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID163645229
Molecular FormulaC61H37N3OS
Molecular Weight860.05 g/mol
Exact Mass859.27
IUPAC Name6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESC1=C(c2ccc3c(c2)sc2c3ccc3c(-c4cc5ccccc5c5ccccc45)nc4ccccc4c32)C=C(c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)CC1
InChIInChI=1S/C61H37N3OS/c1-2-13-36(14-3-1)53-35-54(64-61(63-53)41-26-27-46-45-21-9-11-24-55(45)65-56(46)33-41)40-17-12-16-37(31-40)38-25-28-47-48-29-30-50-58(60(48)66-57(47)34-38)49-22-8-10-23-52(49)62-59(50)51-32-39-15-4-5-18-42(39)43-19-6-7-20-44(43)51/h1-11,13-16,18-35H,12,17H2
InChIKeyIHQYWJHIGUSPST-UHFFFAOYSA-N
XLogP17.01
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.05
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 163645229) is 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is C1=C(c2ccc3c(c2)sc2c3ccc3c(-c4cc5ccccc5c5ccccc45)nc4ccccc4c32)C=C(c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)CC1.
What is the InChIKey of 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is IHQYWJHIGUSPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3OS/c1-2-13-36(14-3-1)53-35-54(64-61(63-53)41-26-27-46-45-21-9-11-24-55(45)65-56(46)33-41)40-17-12-16-37(31-40)38-25-28-47-48-29-30-50-58(60(48)66-57(47)34-38)49-22-8-10-23-52(49)62-59(50)51-32-39-15-4-5-18-42(39)43-19-6-7-20-44(43)51/h1-11,13-16,18-35H,12,17H2.
What are the key properties of 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 860.05 g/mol, XLogP of 17.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 163645229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).