27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene

C40H23N3 — CID 164840623

IUPAC27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene
SMILESc1ccc(-c2nc(-n3c4cccc5c4c4c(cccc43)-c3cc4ccccc4c4cccc-5c34)nc3ccccc23)cc1
InChIInChI=1S/C40H23N3/c1-2-11-24(12-3-1)39-31-15-6-7-20-33(31)41-40(42-39)43-34-21-9-18-29-28-17-8-16-27-26-14-5-4-13-25(26)23-32(36(27)28)30-19-10-22-35(43)38(30)37(29)34/h1-23H
InChIKeyZKWRYSRKGLZIBC-UHFFFAOYSA-N
MW545.65 g/mol
LogP10.35
Rot. Bonds2

About 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene

27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene (PubChem CID 164840623) has the molecular formula C40H23N3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene.

Molecular Properties

Compound Name27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene
PubChem CID164840623
Molecular FormulaC40H23N3
Molecular Weight545.65 g/mol
Exact Mass545.19
IUPAC Name27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene
SMILESc1ccc(-c2nc(-n3c4cccc5c4c4c(cccc43)-c3cc4ccccc4c4cccc-5c34)nc3ccccc23)cc1
InChIInChI=1S/C40H23N3/c1-2-11-24(12-3-1)39-31-15-6-7-20-33(31)41-40(42-39)43-34-21-9-18-29-28-17-8-16-27-26-14-5-4-13-25(26)23-32(36(27)28)30-19-10-22-35(43)38(30)37(29)34/h1-23H
InChIKeyZKWRYSRKGLZIBC-UHFFFAOYSA-N
XLogP10.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene with MolForge

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Related Compounds

31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
CID 155009869
3-(4-phenylquinazolin-2-yl)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 118301095
18-[4-(4-phenylphenyl)quinazolin-2-yl]-18-azaheptacyclo[12.11.0.02,7.03,23.08,13.017,25.019,24]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),19,21,23-dodecaene
CID 164845764
23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene
CID 163682852
13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398898
9,15-diphenyl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999013
12-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999015
17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 163895312
23-(4-dibenzofuran-2-ylquinazolin-2-yl)-17-phenyl-23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaene
CID 164840647
12-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-6-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;9-phenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 161270236
3-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 130350871
9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999012

Frequently Asked Questions

What is the IUPAC name of 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene?
The IUPAC name of 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene (CID 164840623) is 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene.
What is the SMILES notation for 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene?
The canonical SMILES for 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene is c1ccc(-c2nc(-n3c4cccc5c4c4c(cccc43)-c3cc4ccccc4c4cccc-5c34)nc3ccccc23)cc1.
What is the InChIKey of 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene?
The InChIKey is ZKWRYSRKGLZIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3/c1-2-11-24(12-3-1)39-31-15-6-7-20-33(31)41-40(42-39)43-34-21-9-18-29-28-17-8-16-27-26-14-5-4-13-25(26)23-32(36(27)28)30-19-10-22-35(43)38(30)37(29)34/h1-23H.
What are the key properties of 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene?
27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene has a molecular weight of 545.65 g/mol, XLogP of 10.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene is sourced from PubChem (CID 164840623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).