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

C52H31N3O — CID 167167232

IUPAC9-[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
SMILESc1ccc(-c2cc3oc4cccc5c6cc(-c7cccc(-c8cc(-n9c%10ccccc%10c%10ccccc%109)nc(-c9ccccc9)n8)c7)ccc6c(c2)c3c45)cc1
InChIInChI=1S/C52H31N3O/c1-3-13-32(14-4-1)37-29-43-38-26-25-35(28-42(38)41-21-12-24-47-50(41)51(43)48(30-37)56-47)34-17-11-18-36(27-34)44-31-49(54-52(53-44)33-15-5-2-6-16-33)55-45-22-9-7-19-39(45)40-20-8-10-23-46(40)55/h1-31H
InChIKeyFNBAHKJPSBPWPF-UHFFFAOYSA-N
MW713.84 g/mol
LogP13.89
Rot. Bonds5

About 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

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 (PubChem CID 167167232) has the molecular formula C52H31N3O and a molecular weight of 713.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID167167232
Molecular FormulaC52H31N3O
Molecular Weight713.84 g/mol
Exact Mass713.25
IUPAC Name9-[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
SMILESc1ccc(-c2cc3oc4cccc5c6cc(-c7cccc(-c8cc(-n9c%10ccccc%10c%10ccccc%109)nc(-c9ccccc9)n8)c7)ccc6c(c2)c3c45)cc1
InChIInChI=1S/C52H31N3O/c1-3-13-32(14-4-1)37-29-43-38-26-25-35(28-42(38)41-21-12-24-47-50(41)51(43)48(30-37)56-47)34-17-11-18-36(27-34)44-31-49(54-52(53-44)33-15-5-2-6-16-33)55-45-22-9-7-19-39(45)40-20-8-10-23-46(40)55/h1-31H
InChIKeyFNBAHKJPSBPWPF-UHFFFAOYSA-N
XLogP13.89
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171051404
9-[3-(6-carbazol-9-yl-2-phenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-2-phenylcarbazole
CID 139500408
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
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
11-[6-dibenzofuran-3-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-5-phenylindolo[3,2-b]carbazole
CID 118154475
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
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
1-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-3-phenylcarbazole
CID 142568974
5-dibenzofuran-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-(4-methylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3oc4cccc5c6cc(-c7cccc(-c8cc(-n9c%10ccccc%10c%10ccccc%109)nc(-c9ccccc9)n8)c7)ccc6c(c2)c3c45)cc1.
What is the InChIKey of 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?
The InChIKey is FNBAHKJPSBPWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O/c1-3-13-32(14-4-1)37-29-43-38-26-25-35(28-42(38)41-21-12-24-47-50(41)51(43)48(30-37)56-47)34-17-11-18-36(27-34)44-31-49(54-52(53-44)33-15-5-2-6-16-33)55-45-22-9-7-19-39(45)40-20-8-10-23-46(40)55/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 713.84 g/mol, XLogP of 13.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167167232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).