2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine

C50H29N3 — CID 167412697

IUPAC2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine
SMILESc1ccc2c(-c3cn4cccnc4n3)ccc(-c3ccc(-c4cc5cccc6c7cccc8ccc9cccc(c%10cccc4c%10c56)c9c87)cc3)c2c1
InChIInChI=1S/C50H29N3/c1-2-12-37-36(11-1)35(24-25-38(37)45-29-53-27-7-26-51-50(53)52-45)30-18-20-31(21-19-30)44-28-34-10-5-15-40-39-13-3-8-32-22-23-33-9-4-14-41(47(33)46(32)39)42-16-6-17-43(44)49(42)48(34)40/h1-29H/b40-39-,42-41-
InChIKeyRLGXEGRUMYLRIR-STRIRVCHSA-N
MW671.80 g/mol
LogP13.24
Rot. Bonds3

About 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine

2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine (PubChem CID 167412697) has the molecular formula C50H29N3 and a molecular weight of 671.80 g/mol. Its IUPAC name is 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine
PubChem CID167412697
Molecular FormulaC50H29N3
Molecular Weight671.80 g/mol
Exact Mass671.24
IUPAC Name2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine
SMILESc1ccc2c(-c3cn4cccnc4n3)ccc(-c3ccc(-c4cc5cccc6c7cccc8ccc9cccc(c%10cccc4c%10c56)c9c87)cc3)c2c1
InChIInChI=1S/C50H29N3/c1-2-12-37-36(11-1)35(24-25-38(37)45-29-53-27-7-26-51-50(53)52-45)30-18-20-31(21-19-30)44-28-34-10-5-15-40-39-13-3-8-32-22-23-33-9-4-14-41(47(33)46(32)39)42-16-6-17-43(44)49(42)48(34)40/h1-29H/b40-39-,42-41-
InChIKeyRLGXEGRUMYLRIR-STRIRVCHSA-N
XLogP13.24
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine with MolForge

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Related Compounds

2-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]imidazo[1,2-a]pyrimidine
CID 167412682
2-[5-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-2-yl]imidazo[1,2-a]pyrimidine
CID 167412741
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline
CID 90224332
2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
CID 167410506
5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine
CID 167412038
2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]imidazo[1,2-a]pyrimidine
CID 89178306
15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
CID 58454060
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 118861981
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
4-(4-pyren-1-ylphenyl)-2,6-dipyridin-2-ylpyridine
CID 175635810
5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine (CID 167412697) is 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine is c1ccc2c(-c3cn4cccnc4n3)ccc(-c3ccc(-c4cc5cccc6c7cccc8ccc9cccc(c%10cccc4c%10c56)c9c87)cc3)c2c1.
What is the InChIKey of 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine?
The InChIKey is RLGXEGRUMYLRIR-STRIRVCHSA-N. The full InChI is InChI=1S/C50H29N3/c1-2-12-37-36(11-1)35(24-25-38(37)45-29-53-27-7-26-51-50(53)52-45)30-18-20-31(21-19-30)44-28-34-10-5-15-40-39-13-3-8-32-22-23-33-9-4-14-41(47(33)46(32)39)42-16-6-17-43(44)49(42)48(34)40/h1-29H/b40-39-,42-41-.
What are the key properties of 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine?
2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine has a molecular weight of 671.80 g/mol, XLogP of 13.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)phenyl]naphthalen-1-yl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 167412697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).