18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene

C47H28N6 — CID 129127853

IUPAC18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c4n(-c4ccccc4)c4c5ccccc5c5nc6ccccc6n5c34)nc3ccccc23)cc1
InChIInChI=1S/C47H28N6/c1-3-15-29(16-4-1)42-33-21-9-11-23-36(33)49-47(50-42)52-38-25-13-10-22-34(38)41-40(52)28-27-35-43(41)51(30-17-5-2-6-18-30)44-31-19-7-8-20-32(31)46-48-37-24-12-14-26-39(37)53(46)45(35)44/h1-28H
InChIKeyOIUVIBKHAILCLE-UHFFFAOYSA-N
MW676.78 g/mol
LogP11.45
Rot. Bonds3

About 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene

18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene (PubChem CID 129127853) has the molecular formula C47H28N6 and a molecular weight of 676.78 g/mol. Its IUPAC name is 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene.

Molecular Properties

Compound Name18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
PubChem CID129127853
Molecular FormulaC47H28N6
Molecular Weight676.78 g/mol
Exact Mass676.24
IUPAC Name18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c4n(-c4ccccc4)c4c5ccccc5c5nc6ccccc6n5c34)nc3ccccc23)cc1
InChIInChI=1S/C47H28N6/c1-3-15-29(16-4-1)42-33-21-9-11-23-36(33)49-47(50-42)52-38-25-13-10-22-34(38)41-40(52)28-27-35-43(41)51(30-17-5-2-6-18-30)44-31-19-7-8-20-32(31)46-48-37-24-12-14-26-39(37)53(46)45(35)44/h1-28H
InChIKeyOIUVIBKHAILCLE-UHFFFAOYSA-N
XLogP11.45
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene with MolForge

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Related Compounds

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-phenyl-24-(4-phenylquinazolin-2-yl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;9-phenyl-24-(4-phenylquinazolin-2-yl)-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-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 165025974
3-phenyl-24-(4-phenylquinazolin-2-yl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;9-phenyl-24-(4-phenylquinazolin-2-yl)-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-phenyl-9-(4-phenylquinazolin-2-yl)-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;9-phenyl-14-(4-phenylquinazolin-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 165088235
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
21-(4,6-diphenylpyrimidin-2-yl)-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432474
15-phenyl-24-(4-phenylquinazolin-2-yl)-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),18,20,22,26-dodecaene
CID 126678269
16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one
CID 168933303
20-phenyl-9-[4-(4-phenylphenyl)quinazolin-2-yl]-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138639873
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 161306805
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(3-phenylphenyl)indolo[3,2-c]carbazole;12-(3-phenylphenyl)-5-[4-(4-phenylphenyl)quinazolin-2-yl]indolo[3,2-c]carbazole;12-(3-phenylphenyl)-5-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazole
CID 162053417
9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 142565484
15-(3-phenylphenyl)-24-[4-(4-phenylphenyl)quinazolin-2-yl]-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 126679387

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?
The IUPAC name of 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene (CID 129127853) is 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene.
What is the SMILES notation for 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?
The canonical SMILES for 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c4n(-c4ccccc4)c4c5ccccc5c5nc6ccccc6n5c34)nc3ccccc23)cc1.
What is the InChIKey of 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?
The InChIKey is OIUVIBKHAILCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N6/c1-3-15-29(16-4-1)42-33-21-9-11-23-36(33)49-47(50-42)52-38-25-13-10-22-34(38)41-40(52)28-27-35-43(41)51(30-17-5-2-6-18-30)44-31-19-7-8-20-32(31)46-48-37-24-12-14-26-39(37)53(46)45(35)44/h1-28H.
What are the key properties of 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?
18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene has a molecular weight of 676.78 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-27-(4-phenylquinazolin-2-yl)-2,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene is sourced from PubChem (CID 129127853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).