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

C48H33N4+ — CID 145350975

IUPAC4-(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
SMILESC1=C(c2ccccc2)NC(n2c3ccccc3c3c4ccccc4c4c5cccc6c7c8ccccc8ccc7n(c65)c4c32)[NH2+]C1c1ccccc1
InChIInChI=1S/C48H32N4/c1-3-15-30(16-4-1)38-28-39(31-17-5-2-6-18-31)50-48(49-38)52-40-25-12-11-22-35(40)43-33-20-9-10-21-34(33)44-37-24-13-23-36-42-32-19-8-7-14-29(32)26-27-41(42)51(45(36)37)46(44)47(43)52/h1-28,38,48-50H/p+1
InChIKeyJWMAEYNOZQVVQV-UHFFFAOYSA-O
MW665.82 g/mol
LogP10.66
Rot. Bonds3

About 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

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 (PubChem CID 145350975) has the molecular formula C48H33N4+ and a molecular weight of 665.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID145350975
Molecular FormulaC48H33N4+
Molecular Weight665.82 g/mol
Exact Mass665.27
IUPAC Name4-(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
SMILESC1=C(c2ccccc2)NC(n2c3ccccc3c3c4ccccc4c4c5cccc6c7c8ccccc8ccc7n(c65)c4c32)[NH2+]C1c1ccccc1
InChIInChI=1S/C48H32N4/c1-3-15-30(16-4-1)38-28-39(31-17-5-2-6-18-31)50-48(49-38)52-40-25-12-11-22-35(40)43-33-20-9-10-21-34(33)44-37-24-13-23-36-42-32-19-8-7-14-29(32)26-27-41(42)51(45(36)37)46(44)47(43)52/h1-28,38,48-50H/p+1
InChIKeyJWMAEYNOZQVVQV-UHFFFAOYSA-O
XLogP10.66
TPSA37.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

ethane;4-(4-phenyl-3,4-dihydroquinazolin-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 145351033
4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
CID 145350943
16-(3-phenylphenyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaene
CID 148871817
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
30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene
CID 129200038
9-[3-(4,6-diphenyl-1,2-dihydropyridin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135163040
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
9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702931
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
7-(9-phenylcarbazol-3-yl)-5,24-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2(23),3,6(15),7,9,11,13,16,18,20(40),21,25(34),26,28,30,32,35,37-nonadecaene
CID 169056849
13-(4-phenylbenzo[h]quinazolin-2-yl)-13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 134436025
9-[3-(6-naphthalen-2-yl-4-phenyl-1,2-dihydropyridin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C(c2ccccc2)NC(n2c3ccccc3c3c4ccccc4c4c5cccc6c7c8ccccc8ccc7n(c65)c4c32)[NH2+]C1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JWMAEYNOZQVVQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H32N4/c1-3-15-30(16-4-1)38-28-39(31-17-5-2-6-18-31)50-48(49-38)52-40-25-12-11-22-35(40)43-33-20-9-10-21-34(33)44-37-24-13-23-36-42-32-19-8-7-14-29(32)26-27-41(42)51(45(36)37)46(44)47(43)52/h1-28,38,48-50H/p+1.
What are the key properties of 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?
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 has a molecular weight of 665.82 g/mol, XLogP of 10.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145350975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).