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

C42H26N4 — CID 90433076

IUPAC26-(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
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5c6ccccc6n6c7ccccc7cc6c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H26N4/c1-3-13-27(14-4-1)35-26-41(44-42(43-35)28-15-5-2-6-16-28)46-38-22-12-9-19-31(38)33-24-32-30-18-8-11-21-37(30)45-36-20-10-7-17-29(36)23-39(45)34(32)25-40(33)46/h1-26H
InChIKeyACLKBBXDXZFFTK-UHFFFAOYSA-N
MW586.70 g/mol
LogP10.62
Rot. Bonds3

About 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

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 (PubChem CID 90433076) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26-(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
PubChem CID90433076
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name26-(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
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5c6ccccc6n6c7ccccc7cc6c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H26N4/c1-3-13-27(14-4-1)35-26-41(44-42(43-35)28-15-5-2-6-16-28)46-38-22-12-9-19-31(38)33-24-32-30-18-8-11-21-37(30)45-36-20-10-7-17-29(36)23-39(45)34(32)25-40(33)46/h1-26H
InChIKeyACLKBBXDXZFFTK-UHFFFAOYSA-N
XLogP10.62
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

26-(2,6-diphenylpyrimidin-4-yl)-3,10,26-triazaheptacyclo[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 90432978
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
6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene
CID 118331121
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
27-(2,6-diphenylpyrimidin-4-yl)-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90433039
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432111
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
26-(6-phenyl-2-pyridinyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432826
11-(4,6-diphenyl-2-pyridinyl)-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118330805
5-phenyl-11-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[3,2-b]carbazole
CID 139496867
16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
CID 122466029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-n3c4ccccc4c4cc5c6ccccc6n6c7ccccc7cc6c5cc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is ACLKBBXDXZFFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-3-13-27(14-4-1)35-26-41(44-42(43-35)28-15-5-2-6-16-28)46-38-22-12-9-19-31(38)33-24-32-30-18-8-11-21-37(30)45-36-20-10-7-17-29(36)23-39(45)34(32)25-40(33)46/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 586.70 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90433076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).