9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole

C58H35N3O — CID 171051214

IUPAC9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)c5)c4)c3)cc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C58H35N3O/c1-2-13-36(14-3-1)58-59-50(35-55(60-58)61-51-25-6-4-21-45(51)46-22-5-7-26-52(46)61)43-20-10-19-41(33-43)39-17-8-15-37(31-39)38-16-9-18-40(32-38)42-29-30-44-47-23-11-27-53-56(47)57-48(49(44)34-42)24-12-28-54(57)62-53/h1-35H
InChIKeyXKNVMQRATUNGQK-UHFFFAOYSA-N
MW789.94 g/mol
LogP15.55
Rot. Bonds6

About 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole

9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole (PubChem CID 171051214) has the molecular formula C58H35N3O and a molecular weight of 789.94 g/mol. Its IUPAC name is 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole.

Molecular Properties

Compound Name9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
PubChem CID171051214
Molecular FormulaC58H35N3O
Molecular Weight789.94 g/mol
Exact Mass789.28
IUPAC Name9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)c5)c4)c3)cc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C58H35N3O/c1-2-13-36(14-3-1)58-59-50(35-55(60-58)61-51-25-6-4-21-45(51)46-22-5-7-26-52(46)61)43-20-10-19-41(33-43)39-17-8-15-37(31-39)38-16-9-18-40(32-38)42-29-30-44-47-23-11-27-53-56(47)57-48(49(44)34-42)24-12-28-54(57)62-53/h1-35H
InChIKeyXKNVMQRATUNGQK-UHFFFAOYSA-N
XLogP15.55
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole with MolForge

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Related Compounds

9-[2-phenyl-6-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]pyrimidin-4-yl]carbazole
CID 167167232
9-[6-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 171051420
4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171051238
2-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167167384
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 163788873
11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340496
9-[6-(8-carbazol-9-yldibenzofuran-2-yl)-2-phenylpyrimidin-4-yl]carbazole
CID 89433731
3-[9-[2-phenyl-6-[3-[4-[4-[3-[6-phenyl-2-[3-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidin-4-yl]carbazol-3-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 137445193
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
9-[3-(6-carbazol-9-yl-2-phenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-2-phenylcarbazole
CID 139500408
9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-3-[9-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]carbazol-3-yl]carbazole
CID 126700362
11-[6-dibenzofuran-3-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-5-phenylindolo[3,2-b]carbazole
CID 118154475

Frequently Asked Questions

What is the IUPAC name of 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole?
The IUPAC name of 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole (CID 171051214) is 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole.
What is the SMILES notation for 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole?
The canonical SMILES for 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)c5)c4)c3)cc(-n3c4ccccc4c4ccccc43)n2)cc1.
What is the InChIKey of 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole?
The InChIKey is XKNVMQRATUNGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3O/c1-2-13-36(14-3-1)58-59-50(35-55(60-58)61-51-25-6-4-21-45(51)46-22-5-7-26-52(46)61)43-20-10-19-41(33-43)39-17-8-15-37(31-39)38-16-9-18-40(32-38)42-29-30-44-47-23-11-27-53-56(47)57-48(49(44)34-42)24-12-28-54(57)62-53/h1-35H.
What are the key properties of 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole?
9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole has a molecular weight of 789.94 g/mol, XLogP of 15.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole is sourced from PubChem (CID 171051214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).