4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene

C50H31N4+ — CID 163749278

IUPAC4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene
SMILESc1ccc2c(c1)NC(n1c3ccccc3c3c4ccccc4c4c5cccc6c7cc8ccccc8cc7n(c65)c4c31)[NH+]=C2c1ccc2ccccc2c1
InChIInChI=1S/C50H30N4/c1-2-13-30-26-33(25-24-29(30)12-1)46-37-18-7-9-22-41(37)51-50(52-46)54-42-23-10-8-19-38(42)44-34-16-5-6-17-35(34)45-39-21-11-20-36-40-27-31-14-3-4-15-32(31)28-43(40)53(47(36)39)48(45)49(44)54/h1-28,50-51H/p+1
InChIKeyLOPIDLYKEUGPRG-UHFFFAOYSA-O
MW687.83 g/mol
LogP10.90
Rot. Bonds2

About 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene

4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene (PubChem CID 163749278) has the molecular formula C50H31N4+ and a molecular weight of 687.83 g/mol. Its IUPAC name is 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene.

Molecular Properties

Compound Name4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene
PubChem CID163749278
Molecular FormulaC50H31N4+
Molecular Weight687.83 g/mol
Exact Mass687.25
IUPAC Name4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene
SMILESc1ccc2c(c1)NC(n1c3ccccc3c3c4ccccc4c4c5cccc6c7cc8ccccc8cc7n(c65)c4c31)[NH+]=C2c1ccc2ccccc2c1
InChIInChI=1S/C50H30N4/c1-2-13-30-26-33(25-24-29(30)12-1)46-37-18-7-9-22-41(37)51-50(52-46)54-42-23-10-8-19-38(42)44-34-16-5-6-17-35(34)45-39-21-11-20-36-40-27-31-14-3-4-15-32(31)28-43(40)53(47(36)39)48(45)49(44)54/h1-28,50-51H/p+1
InChIKeyLOPIDLYKEUGPRG-UHFFFAOYSA-O
XLogP10.90
TPSA35.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene with MolForge

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Related Compounds

16-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-10-(4,5-dinaphthalen-2-ylanthracen-9-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;6-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-10-(4,5-dinaphthalen-2-ylanthracen-9-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;9-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-10-(4,5-dinaphthalen-2-ylanthracen-9-yl)anthracen-1-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 157100489
21-(6-fluoranthen-2-ylnaphthalen-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 130295148
4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene
CID 145350975
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene
CID 147376419
1-azapentadecacyclo[32.28.1.02,29.04,27.06,25.07,12.013,18.019,24.030,63.035,62.037,60.039,58.040,45.046,51.052,57]trihexaconta-2(29),3,5,7,9,11,13,15,17,19,21,23,25,27,30(63),31,33,35(62),36,38,40,42,44,46,48,50,52,54,56,58,60-hentriacontaene
CID 170211005
4-(10-naphthalen-2-ylanthracen-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 134252656
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.030,35.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29(38),30,32,34,36-nonadecaene
CID 163772543
3,24-dimethyl-6-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181664
3,24-dimethyl-6-naphthalen-2-yl-21-(4-naphthalen-1-ylphenyl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182128
10-(4-naphthalen-2-ylquinazolin-2-yl)-1,10-diazaoctacyclo[17.10.1.02,18.03,11.04,9.012,17.023,30.024,29]triaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(30),24,26,28-tetradecaene
CID 163570892

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene?
The IUPAC name of 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene (CID 163749278) is 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene.
What is the SMILES notation for 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene?
The canonical SMILES for 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene is c1ccc2c(c1)NC(n1c3ccccc3c3c4ccccc4c4c5cccc6c7cc8ccccc8cc7n(c65)c4c31)[NH+]=C2c1ccc2ccccc2c1.
What is the InChIKey of 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene?
The InChIKey is LOPIDLYKEUGPRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H30N4/c1-2-13-30-26-33(25-24-29(30)12-1)46-37-18-7-9-22-41(37)51-50(52-46)54-42-23-10-8-19-38(42)44-34-16-5-6-17-35(34)45-39-21-11-20-36-40-27-31-14-3-4-15-32(31)28-43(40)53(47(36)39)48(45)49(44)54/h1-28,50-51H/p+1.
What are the key properties of 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene?
4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene has a molecular weight of 687.83 g/mol, XLogP of 10.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-2-yl-1,2-dihydroquinazolin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24,26,28,30,32-hexadecaene is sourced from PubChem (CID 163749278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).