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

C44H25N3 — CID 164845764

IUPAC18-[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
SMILESc1ccc(-c2ccc(-c3nc(-n4c5cccc6c7cccc8c9ccccc9c9ccc4c(c9c87)c65)nc4ccccc34)cc2)cc1
InChIInChI=1S/C44H25N3/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)43-35-14-6-7-18-36(35)45-44(46-43)47-37-19-9-17-33-32-16-8-15-31-29-12-4-5-13-30(29)34-24-25-38(47)42(40(33)37)41(34)39(31)32/h1-25H
InChIKeyVFRLECZHFUCCSD-UHFFFAOYSA-N
MW595.71 g/mol
LogP11.55
Rot. Bonds3

About 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

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 (PubChem CID 164845764) has the molecular formula C44H25N3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-[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
PubChem CID164845764
Molecular FormulaC44H25N3
Molecular Weight595.71 g/mol
Exact Mass595.20
IUPAC Name18-[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
SMILESc1ccc(-c2ccc(-c3nc(-n4c5cccc6c7cccc8c9ccccc9c9ccc4c(c9c87)c65)nc4ccccc34)cc2)cc1
InChIInChI=1S/C44H25N3/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)43-35-14-6-7-18-36(35)45-44(46-43)47-37-19-9-17-33-32-16-8-15-31-29-12-4-5-13-30(29)34-24-25-38(47)42(40(33)37)41(34)39(31)32/h1-25H
InChIKeyVFRLECZHFUCCSD-UHFFFAOYSA-N
XLogP11.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 511.55
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 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 with MolForge

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Related Compounds

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
9,15-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
3-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 130350871
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
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(4-phenylphenyl)quinazolin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134509708
15-[4-(4-phenylphenyl)quinazolin-2-yl]-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
CID 148877399
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
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
9-phenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134369954
9-[4-[2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)quinazolin-4-yl]phenyl]-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154986284

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3nc(-n4c5cccc6c7cccc8c9ccccc9c9ccc4c(c9c87)c65)nc4ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is VFRLECZHFUCCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)43-35-14-6-7-18-36(35)45-44(46-43)47-37-19-9-17-33-32-16-8-15-31-29-12-4-5-13-30(29)34-24-25-38(47)42(40(33)37)41(34)39(31)32/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 595.71 g/mol, XLogP of 11.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164845764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).