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

C42H26N4 — CID 118330731

IUPAC4-(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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)n2)cc1
InChIInChI=1S/C42H26N4/c1-3-13-27(14-4-1)35-26-36(28-15-5-2-6-16-28)44-42(43-35)46-38-22-12-10-20-33(38)34-24-23-29-25-39-32-19-8-7-17-30(32)31-18-9-11-21-37(31)45(39)40(29)41(34)46/h1-26H
InChIKeyAJMAQJQGELMBIY-UHFFFAOYSA-N
MW586.70 g/mol
LogP10.62
Rot. Bonds3

About 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

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 (PubChem CID 118330731) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID118330731
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name4-(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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)n2)cc1
InChIInChI=1S/C42H26N4/c1-3-13-27(14-4-1)35-26-36(28-15-5-2-6-16-28)44-42(43-35)46-38-22-12-10-20-33(38)34-24-23-29-25-39-32-19-8-7-17-30(32)31-18-9-11-21-37(31)45(39)40(29)41(34)46/h1-26H
InChIKeyAJMAQJQGELMBIY-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 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 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
[11-(4,6-diphenylpyrimidin-2-yl)indolo[2,3-a]carbazol-12-yl]-diphenylphosphane
CID 143889833
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
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
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
12-[4,6-bis(6-phenyl-3-pyridinyl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 58142345
27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-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 90433032
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
9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361300
9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913825
11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 169036862
4-(3-pyridin-3-ylphenyl)-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 118330984

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is AJMAQJQGELMBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-3-13-27(14-4-1)35-26-36(28-15-5-2-6-16-28)44-42(43-35)46-38-22-12-10-20-33(38)34-24-23-29-25-39-32-19-8-7-17-30(32)31-18-9-11-21-37(31)45(39)40(29)41(34)46/h1-26H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 118330731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).