23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene

C42H25N3 — CID 171044298

IUPAC23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
SMILESc1ccc(-c2ccccc2-c2nc(-n3c4cccc5c6ccccc6c6cc7ccccc7c3c6c54)nc3ccccc23)cc1
InChIInChI=1S/C42H25N3/c1-2-13-26(14-3-1)28-16-6-9-20-33(28)40-34-21-10-11-23-36(34)43-42(44-40)45-37-24-12-22-32-30-18-7-8-19-31(30)35-25-27-15-4-5-17-29(27)41(45)39(35)38(32)37/h1-25H
InChIKeyVCMHXQOAMRSBGV-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.96
Rot. Bonds3

About 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene

23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene (PubChem CID 171044298) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene.

Molecular Properties

Compound Name23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
PubChem CID171044298
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
SMILESc1ccc(-c2ccccc2-c2nc(-n3c4cccc5c6ccccc6c6cc7ccccc7c3c6c54)nc3ccccc23)cc1
InChIInChI=1S/C42H25N3/c1-2-13-26(14-3-1)28-16-6-9-20-33(28)40-34-21-10-11-23-36(34)43-42(44-40)45-37-24-12-22-32-30-18-7-8-19-31(30)35-25-27-15-4-5-17-29(27)41(45)39(35)38(32)37/h1-25H
InChIKeyVCMHXQOAMRSBGV-UHFFFAOYSA-N
XLogP10.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene 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
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
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
23-phenyl-13-(3-phenylquinoxalin-2-yl)-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaene
CID 171044309
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
23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 171044311
3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 163789043
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
10-benzo[b]carbazol-5-yl-7-[4-(2-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 161141967
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
6-phenyl-23-(4-phenylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 171044213
9-phenyl-12-[4-(3-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 130467267

Frequently Asked Questions

What is the IUPAC name of 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The IUPAC name of 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene (CID 171044298) is 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene.
What is the SMILES notation for 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The canonical SMILES for 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene is c1ccc(-c2ccccc2-c2nc(-n3c4cccc5c6ccccc6c6cc7ccccc7c3c6c54)nc3ccccc23)cc1.
What is the InChIKey of 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
The InChIKey is VCMHXQOAMRSBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-2-13-26(14-3-1)28-16-6-9-20-33(28)40-34-21-10-11-23-36(34)43-42(44-40)45-37-24-12-22-32-30-18-7-8-19-31(30)35-25-27-15-4-5-17-29(27)41(45)39(35)38(32)37/h1-25H.
What are the key properties of 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene?
23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene has a molecular weight of 571.68 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene is sourced from PubChem (CID 171044298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).