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

C47H29N5 — CID 164589066

IUPAC4,5-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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5c(ccc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c65)c43)nc3ccccc23)cc1
InChIInChI=1S/C47H29N5/c1-4-14-31(15-5-1)43-38-21-10-12-22-39(38)49-47(50-43)52-41-23-13-11-20-34(41)36-28-27-35-37(44(36)52)26-24-30-25-29-40-45(42(30)35)51(33-18-8-3-9-19-33)46(48-40)32-16-6-2-7-17-32/h1-29H
InChIKeyRVLXFGWAJXZMJU-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.71
Rot. Bonds4

About 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

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 (PubChem CID 164589066) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID164589066
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name4,5-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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5c(ccc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c65)c43)nc3ccccc23)cc1
InChIInChI=1S/C47H29N5/c1-4-14-31(15-5-1)43-38-21-10-12-22-39(38)49-47(50-43)52-41-23-13-11-20-34(41)36-28-27-35-37(44(36)52)26-24-30-25-29-40-45(42(30)35)51(33-18-8-3-9-19-33)46(48-40)32-16-6-2-7-17-32/h1-29H
InChIKeyRVLXFGWAJXZMJU-UHFFFAOYSA-N
XLogP11.71
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-phenyl-16-(4-phenylquinazolin-2-yl)-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 122465729
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
4,5,14-triphenyl-4,6,14-triazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 164589111
5,6-diphenyl-16-(4-phenylquinazolin-2-yl)-4,6,16-triazahexacyclo[11.11.0.02,10.03,7.015,23.017,22]tetracosa-1(24),2(10),3(7),4,8,11,13,15(23),17,19,21-undecaene
CID 164589230
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
15-phenyl-18-(4-phenylquinazolin-2-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 126679145
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,17-diphenyl-23-oxa-3,16,18-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,19]tricosa-1(13),2(10),4,6,8,11,14(22),15(19),17,20-decaene
CID 122524067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4ccccc4c4ccc5c(ccc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c65)c43)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is RVLXFGWAJXZMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-4-14-31(15-5-1)43-38-21-10-12-22-39(38)49-47(50-43)52-41-23-13-11-20-34(41)36-28-27-35-37(44(36)52)26-24-30-25-29-40-45(42(30)35)51(33-18-8-3-9-19-33)46(48-40)32-16-6-2-7-17-32/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 663.78 g/mol, XLogP of 11.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164589066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).