11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene

C46H30N5+ — CID 123437295

IUPAC11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene
SMILESC1=CC2=[N+](c3ccccc3)c3cccc4c5cc6c(cc5n(c34)C2C=C1)c1ccccc1n6-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C46H30N5/c1-4-15-30(16-5-1)37-29-38(31-17-6-2-7-18-31)48-46(47-37)51-39-23-11-10-21-33(39)35-27-43-36(28-44(35)51)34-22-14-26-42-45(34)50(43)41-25-13-12-24-40(41)49(42)32-19-8-3-9-20-32/h1-29,41H/q+1
InChIKeyPCGSLNDTZXAKJO-UHFFFAOYSA-N
MW652.78 g/mol
LogP10.97
Rot. Bonds4

About 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene

11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene (PubChem CID 123437295) has the molecular formula C46H30N5+ and a molecular weight of 652.78 g/mol. Its IUPAC name is 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene
PubChem CID123437295
Molecular FormulaC46H30N5+
Molecular Weight652.78 g/mol
Exact Mass652.25
IUPAC Name11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene
SMILESC1=CC2=[N+](c3ccccc3)c3cccc4c5cc6c(cc5n(c34)C2C=C1)c1ccccc1n6-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C46H30N5/c1-4-15-30(16-5-1)37-29-38(31-17-6-2-7-18-31)48-46(47-37)51-39-23-11-10-21-33(39)35-27-43-36(28-44(35)51)34-22-14-26-42-45(34)50(43)41-25-13-12-24-40(41)49(42)32-19-8-3-9-20-32/h1-29,41H/q+1
InChIKeyPCGSLNDTZXAKJO-UHFFFAOYSA-N
XLogP10.97
TPSA38.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene with MolForge

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Related Compounds

13-phenyl-10-[4-phenyl-6-(13-phenyl-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-10-yl)-1,3,5-triazin-2-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
CID 123551646
13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene
CID 123209331
5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118312811
9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 145190435
26-(4,6-diphenylpyrimidin-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 163971328
23-(4,6-diphenylpyrimidin-2-yl)-23-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 121432065
7-[4-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-b]carbazole
CID 121385422
9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
CID 59194567
26-(4,6-diphenylpyrimidin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 139570705
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344
20-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90310224
9-(4-carbazol-9-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937291

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene?
The IUPAC name of 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene (CID 123437295) is 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene.
What is the SMILES notation for 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene?
The canonical SMILES for 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene is C1=CC2=[N+](c3ccccc3)c3cccc4c5cc6c(cc5n(c34)C2C=C1)c1ccccc1n6-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene?
The InChIKey is PCGSLNDTZXAKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N5/c1-4-15-30(16-5-1)37-29-38(31-17-6-2-7-18-31)48-46(47-37)51-39-23-11-10-21-33(39)35-27-43-36(28-44(35)51)34-22-14-26-42-45(34)50(43)41-25-13-12-24-40(41)49(42)32-19-8-3-9-20-32/h1-29,41H/q+1.
What are the key properties of 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene?
11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene has a molecular weight of 652.78 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4,6-diphenylpyrimidin-2-yl)-20-phenyl-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene is sourced from PubChem (CID 123437295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).