16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

C44H28N4 — CID 122465610

IUPAC16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n(-c6ccccc6)c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N4/c1-4-14-29(15-5-1)38-27-43(46-44(45-38)30-16-6-2-7-17-30)48-39-23-13-12-22-34(39)36-26-37-35-24-31-18-10-11-19-32(31)25-40(35)47(41(37)28-42(36)48)33-20-8-3-9-21-33/h1-28H
InChIKeyPSPJOUVCPAVFIP-UHFFFAOYSA-N
MW612.74 g/mol
LogP11.16
Rot. Bonds4

About 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (PubChem CID 122465610) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
PubChem CID122465610
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n(-c6ccccc6)c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N4/c1-4-14-29(15-5-1)38-27-43(46-44(45-38)30-16-6-2-7-17-30)48-39-23-13-12-22-34(39)36-26-37-35-24-31-18-10-11-19-32(31)25-40(35)47(41(37)28-42(36)48)33-20-8-3-9-21-33/h1-28H
InChIKeyPSPJOUVCPAVFIP-UHFFFAOYSA-N
XLogP11.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene with MolForge

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Related Compounds

5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole;7-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-b]carbazole
CID 158545960
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502133
5-phenyl-11-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[3,2-b]carbazole
CID 139496867
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
26-(2,6-diphenylpyrimidin-4-yl)-10,26-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),20,22,24-tridecaene
CID 90433076
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179
5-(2,6-diphenylpyrimidin-4-yl)-15,15-dimethyl-25-phenyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 118242820
5-(2,6-diphenylpyrimidin-4-yl)-6-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 134552483
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
12-[6-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-phenylpyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 59194562
9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158761095

Frequently Asked Questions

What is the IUPAC name of 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?
The IUPAC name of 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (CID 122465610) is 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.
What is the SMILES notation for 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?
The canonical SMILES for 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is c1ccc(-c2cc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n(-c6ccccc6)c5cc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?
The InChIKey is PSPJOUVCPAVFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-4-14-29(15-5-1)38-27-43(46-44(45-38)30-16-6-2-7-17-30)48-39-23-13-12-22-34(39)36-26-37-35-24-31-18-10-11-19-32(31)25-40(35)47(41(37)28-42(36)48)33-20-8-3-9-21-33/h1-28H.
What are the key properties of 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?
16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene has a molecular weight of 612.74 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is sourced from PubChem (CID 122465610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).