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

C42H25N3 — CID 171044213

IUPAC6-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
SMILESc1ccc(-c2ccc3cc4c5c(c3c2)c2ccccc2c2cccc(c25)n4-c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C42H25N3/c1-3-12-26(13-4-1)28-22-23-29-25-37-40-38(34(29)24-28)31-17-8-7-16-30(31)32-19-11-21-36(39(32)40)45(37)42-43-35-20-10-9-18-33(35)41(44-42)27-14-5-2-6-15-27/h1-25H
InChIKeyZYLNGJYPKLRKHD-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.96
Rot. Bonds3

About 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

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 (PubChem CID 171044213) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID171044213
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name6-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
SMILESc1ccc(-c2ccc3cc4c5c(c3c2)c2ccccc2c2cccc(c25)n4-c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C42H25N3/c1-3-12-26(13-4-1)28-22-23-29-25-37-40-38(34(29)24-28)31-17-8-7-16-30(31)32-19-11-21-36(39(32)40)45(37)42-43-35-20-10-9-18-33(35)41(44-42)27-14-5-2-6-15-27/h1-25H
InChIKeyZYLNGJYPKLRKHD-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_3', 'substructure': 'N/A'}

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Related Compounds

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
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
23-(4,7-diphenylquinazolin-2-yl)-18-(9-phenylcarbazol-1-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 171044158
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
12-[4-[3-(4-phenylphenyl)phenyl]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 118535672
18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
CID 144868795
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
9-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 90215710
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-(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
12-[4-(4-naphthalen-2-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 118535711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3cc4c5c(c3c2)c2ccccc2c2cccc(c25)n4-c2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 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?
The InChIKey is ZYLNGJYPKLRKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-3-12-26(13-4-1)28-22-23-29-25-37-40-38(34(29)24-28)31-17-8-7-16-30(31)32-19-11-21-36(39(32)40)45(37)42-43-35-20-10-9-18-33(35)41(44-42)27-14-5-2-6-15-27/h1-25H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 171044213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).