21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene

C47H29N5 — CID 162483659

IUPAC21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6n6c(-c7ccccc7)nc(-c7ccccc7)c6c5c43)nc3ccccc23)cc1
InChIInChI=1S/C47H29N5/c1-4-16-30(17-5-1)42-37-24-10-13-25-38(37)48-47(50-42)52-40-27-15-12-23-34(40)36-29-28-35-33-22-11-14-26-39(33)51-45(41(35)44(36)52)43(31-18-6-2-7-19-31)49-46(51)32-20-8-3-9-21-32/h1-29H
InChIKeyMPJCGVKOOXQWHM-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.68
Rot. Bonds4

About 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene

21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene (PubChem CID 162483659) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene.

Molecular Properties

Compound Name21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene
PubChem CID162483659
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6n6c(-c7ccccc7)nc(-c7ccccc7)c6c5c43)nc3ccccc23)cc1
InChIInChI=1S/C47H29N5/c1-4-16-30(17-5-1)42-37-24-10-13-25-38(37)48-47(50-42)52-40-27-15-12-23-34(40)36-29-28-35-33-22-11-14-26-39(33)51-45(41(35)44(36)52)43(31-18-6-2-7-19-31)49-46(51)32-20-8-3-9-21-32/h1-29H
InChIKeyMPJCGVKOOXQWHM-UHFFFAOYSA-N
XLogP11.68
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene with MolForge

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Related Compounds

3,21,23-triphenyl-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene
CID 162483678
5-(4-phenylquinazolin-2-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
CID 142290372
24-[4-(4-phenylphenyl)quinazolin-2-yl]-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432163
9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene
CID 140913954
9-phenyl-18-(4-phenylquinazolin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672648
3,4-diphenyl-14-(4-phenylquinazolin-2-yl)-3,5,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 177077200
4,5-diphenyl-15-(4-phenylquinazolin-2-yl)-4,6,15-triazahexacyclo[11.11.0.02,10.03,7.014,22.016,21]tetracosa-1(13),2(10),3(7),5,8,11,14(22),16,18,20,23-undecaene
CID 164589066
21-phenyl-17-(4-phenylquinazolin-2-yl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene
CID 130258317
10-[9-(4-phenylquinazolin-2-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517569
28-(4-phenylquinazolin-2-yl)-2,16,28-triazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.021,29.022,27]dotriaconta-1(17),3,5,7,9,11,13,15,18(30),19,21(29),22,24,26,31-pentadecaene
CID 164589105
21-[4-(4-phenylphenyl)quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene
CID 130259337
21-(4-phenylquinazolin-2-yl)-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene
CID 130258694

Frequently Asked Questions

What is the IUPAC name of 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene?
The IUPAC name of 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene (CID 162483659) is 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene.
What is the SMILES notation for 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene?
The canonical SMILES for 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene is c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6n6c(-c7ccccc7)nc(-c7ccccc7)c6c5c43)nc3ccccc23)cc1.
What is the InChIKey of 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene?
The InChIKey is MPJCGVKOOXQWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-4-16-30(17-5-1)42-37-24-10-13-25-38(37)48-47(50-42)52-40-27-15-12-23-34(40)36-29-28-35-33-22-11-14-26-39(33)51-45(41(35)44(36)52)43(31-18-6-2-7-19-31)49-46(51)32-20-8-3-9-21-32/h1-29H.
What are the key properties of 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene?
21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene has a molecular weight of 663.78 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21,23-diphenyl-3-(4-phenylquinazolin-2-yl)-3,20,22-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14,16,18,21,23-undecaene is sourced from PubChem (CID 162483659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).