3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine

C54H40N2 — CID 89181546

IUPAC3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine
SMILESCC1(C)c2cc(-c3ccc(-c4c(-c5ccccc5)nc5n4C=CCC5)cc3)ccc2-c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc21
InChIInChI=1S/C54H40N2/c1-54(2)47-32-40(35-25-27-39(28-26-35)53-52(38-20-10-5-11-21-38)55-49-24-14-15-31-56(49)53)29-30-41(47)44-33-45-46(34-48(44)54)51(37-18-8-4-9-19-37)43-23-13-12-22-42(43)50(45)36-16-6-3-7-17-36/h3-13,15-23,25-34H,14,24H2,1-2H3
InChIKeyBIQJEEMAELQIOY-UHFFFAOYSA-N
MW716.93 g/mol
LogP14.25
Rot. Bonds5

About 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine

3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine (PubChem CID 89181546) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine
PubChem CID89181546
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine
SMILESCC1(C)c2cc(-c3ccc(-c4c(-c5ccccc5)nc5n4C=CCC5)cc3)ccc2-c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc21
InChIInChI=1S/C54H40N2/c1-54(2)47-32-40(35-25-27-39(28-26-35)53-52(38-20-10-5-11-21-38)55-49-24-14-15-31-56(49)53)29-30-41(47)44-33-45-46(34-48(44)54)51(37-18-8-4-9-19-37)43-23-13-12-22-42(43)50(45)36-16-6-3-7-17-36/h3-13,15-23,25-34H,14,24H2,1-2H3
InChIKeyBIQJEEMAELQIOY-UHFFFAOYSA-N
XLogP14.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine with MolForge

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Related Compounds

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
9-(9,9-dimethyl-7-phenylfluoren-2-yl)-10-phenylanthracene
CID 20822329
10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 123577750
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]-1-phenylbenzimidazole
CID 58411779
10,10-dimethyl-7-phenanthren-9-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;10,10-dimethyl-7-(2-phenylphenyl)-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;10,10-dimethyl-7-(3-phenylphenyl)-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;10,10-dimethyl-7,14,21-tris(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 160690391
9,10-bis(9,9-dimethylfluoren-2-yl)-2-[4-(10-phenyl-1,4-dihydroanthracen-9-yl)phenyl]anthracene
CID 153275967
10,10-dimethyl-7-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175309
2-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-9,10-diphenylanthracene
CID 58251720
10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175364
9-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 59725436
10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175422
2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline
CID 118472845

Frequently Asked Questions

What is the IUPAC name of 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine?
The IUPAC name of 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine (CID 89181546) is 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine.
What is the SMILES notation for 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine?
The canonical SMILES for 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine is CC1(C)c2cc(-c3ccc(-c4c(-c5ccccc5)nc5n4C=CCC5)cc3)ccc2-c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc21.
What is the InChIKey of 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine?
The InChIKey is BIQJEEMAELQIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-54(2)47-32-40(35-25-27-39(28-26-35)53-52(38-20-10-5-11-21-38)55-49-24-14-15-31-56(49)53)29-30-41(47)44-33-45-46(34-48(44)54)51(37-18-8-4-9-19-37)43-23-13-12-22-42(43)50(45)36-16-6-3-7-17-36/h3-13,15-23,25-34H,14,24H2,1-2H3.
What are the key properties of 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine?
3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine has a molecular weight of 716.93 g/mol, XLogP of 14.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-2-phenyl-7,8-dihydroimidazo[1,2-a]pyridine is sourced from PubChem (CID 89181546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).