2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine

C47H32N6 — CID 89178324

IUPAC2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5cn6cccnc6n5)cc4)c4ccccc4c(-c4ccc(-c5cn6cccnc6n5)cc4)c3cc21
InChIInChI=1S/C47H32N6/c1-47(2)39-12-6-5-9-33(39)36-25-37-38(26-40(36)47)44(32-19-15-30(16-20-32)42-28-53-24-8-22-49-46(53)51-42)35-11-4-3-10-34(35)43(37)31-17-13-29(14-18-31)41-27-52-23-7-21-48-45(52)50-41/h3-28H,1-2H3
InChIKeyJUDBLIXXFBVXLW-UHFFFAOYSA-N
MW680.82 g/mol
LogP11.05
Rot. Bonds4

About 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine

2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine (PubChem CID 89178324) has the molecular formula C47H32N6 and a molecular weight of 680.82 g/mol. Its IUPAC name is 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine
PubChem CID89178324
Molecular FormulaC47H32N6
Molecular Weight680.82 g/mol
Exact Mass680.27
IUPAC Name2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5cn6cccnc6n5)cc4)c4ccccc4c(-c4ccc(-c5cn6cccnc6n5)cc4)c3cc21
InChIInChI=1S/C47H32N6/c1-47(2)39-12-6-5-9-33(39)36-25-37-38(26-40(36)47)44(32-19-15-30(16-20-32)42-28-53-24-8-22-49-46(53)51-42)35-11-4-3-10-34(35)43(37)31-17-13-29(14-18-31)41-27-52-23-7-21-48-45(52)50-41/h3-28H,1-2H3
InChIKeyJUDBLIXXFBVXLW-UHFFFAOYSA-N
XLogP11.05
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine with MolForge

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Related Compounds

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
2-[4-[10,10-dimethyl-14,21-bis(3-phenylphenyl)-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]pyridine;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]pyridine;2-[4-(10,10-dimethyl-14,21-diphenyl-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 158911124
2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-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]-3-phenylimidazo[1,2-a]pyrimidine
CID 89178326
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine
CID 59195618
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175465
4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2,6-diphenylpyridine
CID 130355500
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
2-[3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5-pyridin-2-ylphenyl]pyridine
CID 59195620
2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397272
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175295
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-(2-naphthalen-1-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175514
2-[4-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-1,3-benzothiazole
CID 58411783

Frequently Asked Questions

What is the IUPAC name of 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine (CID 89178324) is 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine is CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5cn6cccnc6n5)cc4)c4ccccc4c(-c4ccc(-c5cn6cccnc6n5)cc4)c3cc21.
What is the InChIKey of 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine?
The InChIKey is JUDBLIXXFBVXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N6/c1-47(2)39-12-6-5-9-33(39)36-25-37-38(26-40(36)47)44(32-19-15-30(16-20-32)42-28-53-24-8-22-49-46(53)51-42)35-11-4-3-10-34(35)43(37)31-17-13-29(14-18-31)41-27-52-23-7-21-48-45(52)50-41/h3-28H,1-2H3.
What are the key properties of 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine?
2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine has a molecular weight of 680.82 g/mol, XLogP of 11.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 89178324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).