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

C40H24N4 — CID 163971328

IUPAC26-(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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)n2)cc1
InChIInChI=1S/C40H24N4/c1-3-12-25(13-4-1)31-24-32(26-14-5-2-6-15-26)42-40(41-31)44-34-21-10-17-28-30-19-9-18-29-27-16-7-8-20-33(27)43(39(29)30)35-22-11-23-36(44)38(35)37(28)34/h1-24H
InChIKeySQFVYNWALVCSCZ-UHFFFAOYSA-N
MW560.66 g/mol
LogP10.06
Rot. Bonds3

About 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

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 (PubChem CID 163971328) has the molecular formula C40H24N4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26-(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
PubChem CID163971328
Molecular FormulaC40H24N4
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name26-(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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)n2)cc1
InChIInChI=1S/C40H24N4/c1-3-12-25(13-4-1)31-24-32(26-14-5-2-6-15-26)42-40(41-31)44-34-21-10-17-28-30-19-9-18-29-27-16-7-8-20-33(27)43(39(29)30)35-22-11-23-36(44)38(35)37(28)34/h1-24H
InChIKeySQFVYNWALVCSCZ-UHFFFAOYSA-N
XLogP10.06
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
10-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517558
26-(4,7-diphenylquinazolin-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 158224203
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8,10,12,16,20,22,24,26(30),27-tetradecaene
CID 134437111
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
26-[1-phenyl-5-(3-phenylphenyl)benzo[f]quinazolin-3-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 160537867
7-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-7,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8,10,12,16,20,22,24,26(30),27-tetradecaene
CID 142324512
4-(4,6-diphenylpyrimidin-2-yl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene
CID 118330731
26-[4-(9-phenylcarbazol-2-yl)quinazolin-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 140947079
9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 70851555
4-[3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758840
26-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-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 134221324

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)n2)cc1.
What is the InChIKey of 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?
The InChIKey is SQFVYNWALVCSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4/c1-3-12-25(13-4-1)31-24-32(26-14-5-2-6-15-26)42-40(41-31)44-34-21-10-17-28-30-19-9-18-29-27-16-7-8-20-33(27)43(39(29)30)35-22-11-23-36(44)38(35)37(28)34/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 560.66 g/mol, XLogP of 10.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163971328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).