N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine

C48H31N5 — CID 159434276

IUPACN,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine
SMILESc1ccc(-c2nc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4c3cc3c5ccccc5c5ccccc5n34)nc3ccccc23)cc1
InChIInChI=1S/C48H31N5/c1-4-16-32(17-5-1)46-39-25-12-14-26-41(39)49-48(50-46)53-43-29-28-35(51(33-18-6-2-7-19-33)34-20-8-3-9-21-34)30-40(43)47-45(53)31-44-38-24-11-10-22-36(38)37-23-13-15-27-42(37)52(44)47/h1-31H
InChIKeyLRJJFRLCEVCXJI-UHFFFAOYSA-N
MW677.81 g/mol
LogP12.42
Rot. Bonds5

About N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine

N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine (PubChem CID 159434276) has the molecular formula C48H31N5 and a molecular weight of 677.81 g/mol. Its IUPAC name is N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine.

Molecular Properties

Compound NameN,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine
PubChem CID159434276
Molecular FormulaC48H31N5
Molecular Weight677.81 g/mol
Exact Mass677.26
IUPAC NameN,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine
SMILESc1ccc(-c2nc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4c3cc3c5ccccc5c5ccccc5n34)nc3ccccc23)cc1
InChIInChI=1S/C48H31N5/c1-4-16-32(17-5-1)46-39-25-12-14-26-41(39)49-48(50-46)53-43-29-28-35(51(33-18-6-2-7-19-33)34-20-8-3-9-21-34)30-40(43)47-45(53)31-44-38-24-11-10-22-36(38)37-23-13-15-27-42(37)52(44)47/h1-31H
InChIKeyLRJJFRLCEVCXJI-UHFFFAOYSA-N
XLogP12.42
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine with MolForge

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Related Compounds

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CID 122469777
16-(4-phenylquinazolin-2-yl)-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaene
CID 135212378
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
9-(4-naphtho[2,3-b][1]benzofuran-3-ylquinazolin-2-yl)-N,N-diphenylcarbazol-2-amine
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24-phenyl-16-(4-phenylquinazolin-2-yl)-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaene
CID 135212375
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
N,N-diphenyl-4-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]aniline;3-[9-[4-(4-methylphenyl)quinazolin-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(2-phenylquinazolin-4-yl)phenyl]carbazole
CID 161499770
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
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
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CID 164807901
5-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
CID 163298387
9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one
CID 171448242

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine?
The IUPAC name of N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine (CID 159434276) is N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine.
What is the SMILES notation for N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine?
The canonical SMILES for N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine is c1ccc(-c2nc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4c3cc3c5ccccc5c5ccccc5n34)nc3ccccc23)cc1.
What is the InChIKey of N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine?
The InChIKey is LRJJFRLCEVCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5/c1-4-16-32(17-5-1)46-39-25-12-14-26-41(39)49-48(50-46)53-43-29-28-35(51(33-18-6-2-7-19-33)34-20-8-3-9-21-34)30-40(43)47-45(53)31-44-38-24-11-10-22-36(38)37-23-13-15-27-42(37)52(44)47/h1-31H.
What are the key properties of N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine?
N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine has a molecular weight of 677.81 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-22-(4-phenylquinazolin-2-yl)-14,22-diazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16(21),17,19-undecaen-18-amine is sourced from PubChem (CID 159434276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).