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

C40H23N3 — CID 118301095

IUPAC3-(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
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4cc5c6c(cccc6c43)-c3ccccc3-5)nc3ccccc23)cc1
InChIInChI=1S/C40H23N3/c1-2-12-25(13-3-1)38-30-17-8-9-20-34(30)41-40(42-38)43-35-22-21-24-11-4-5-14-26(24)37(35)33-23-32-28-16-7-6-15-27(28)29-18-10-19-31(36(29)32)39(33)43/h1-23H
InChIKeyIZAZLQQZSHQGNW-UHFFFAOYSA-N
MW545.65 g/mol
LogP10.35
Rot. Bonds2

About 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

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 (PubChem CID 118301095) has the molecular formula C40H23N3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID118301095
Molecular FormulaC40H23N3
Molecular Weight545.65 g/mol
Exact Mass545.19
IUPAC Name3-(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
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4cc5c6c(cccc6c43)-c3ccccc3-5)nc3ccccc23)cc1
InChIInChI=1S/C40H23N3/c1-2-12-25(13-3-1)38-30-17-8-9-20-34(30)41-40(42-38)43-35-22-21-24-11-4-5-14-26(24)37(35)33-23-32-28-16-7-6-15-27(28)29-18-10-19-31(36(29)32)39(33)43/h1-23H
InChIKeyIZAZLQQZSHQGNW-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

Analyze 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 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-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-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;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene
CID 162068061
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
8-dibenzofuran-2-yl-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 142571135
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 134552659
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
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218
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
3-(4-phenylquinazolin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259165
3-(3-fluoranthen-3-ylphenyl)-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 118301096
8-dibenzofuran-3-yl-7-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 142569722
8-(7,7-dimethylbenzo[g]fluoren-9-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 142571600

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4cc5c6c(cccc6c43)-c3ccccc3-5)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is IZAZLQQZSHQGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3/c1-2-12-25(13-3-1)38-30-17-8-9-20-34(30)41-40(42-38)43-35-22-21-24-11-4-5-14-26(24)37(35)33-23-32-28-16-7-6-15-27(28)29-18-10-19-31(36(29)32)39(33)43/h1-23H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 118301095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).