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

C46H27N3O — CID 171051420

IUPAC9-[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
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6cccc7oc4c5c76)c3)cc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C46H27N3O/c1-2-12-28(13-3-1)46-47-38(27-42(48-46)49-39-21-8-6-18-34(39)35-19-7-9-22-40(35)49)30-15-10-14-29(26-30)31-24-25-37-33-17-5-4-16-32(33)36-20-11-23-41-43(36)44(37)45(31)50-41/h1-27H
InChIKeyNZZCZNPRMXWGNP-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.22
Rot. Bonds4

About 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

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 (PubChem CID 171051420) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID171051420
Molecular FormulaC46H27N3O
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name9-[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
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6cccc7oc4c5c76)c3)cc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C46H27N3O/c1-2-12-28(13-3-1)46-47-38(27-42(48-46)49-39-21-8-6-18-34(39)35-19-7-9-22-40(35)49)30-15-10-14-29(26-30)31-24-25-37-33-17-5-4-16-32(33)36-20-11-23-41-43(36)44(37)45(31)50-41/h1-27H
InChIKeyNZZCZNPRMXWGNP-UHFFFAOYSA-N
XLogP12.22
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 512.22
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-(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 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
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
3-dibenzofuran-4-yl-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 122451711
1-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-3-phenylcarbazole
CID 142568974
12-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649917
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604
[3-[6-carbazol-9-yl-2-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrimidin-4-yl]phenyl]-triphenylsilane
CID 158779679
9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole
CID 145299212
12-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole;12-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
CID 159993428
11-[6-dibenzofuran-3-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-5-phenylindolo[3,2-b]carbazole
CID 118154475
22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 145105436
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6cccc7oc4c5c76)c3)cc(-n3c4ccccc4c4ccccc43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is NZZCZNPRMXWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-2-12-28(13-3-1)46-47-38(27-42(48-46)49-39-21-8-6-18-34(39)35-19-7-9-22-40(35)49)30-15-10-14-29(26-30)31-24-25-37-33-17-5-4-16-32(33)36-20-11-23-41-43(36)44(37)45(31)50-41/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 637.74 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171051420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).