2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole

C52H38N4 — CID 88901405

IUPAC2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21
InChIInChI=1S/C52H38N4/c1-52(2)43-19-9-8-16-37(43)40-30-41-42(31-44(40)52)50(35-27-28-46(54-32-35)45-20-12-13-29-53-45)39-18-7-6-17-38(39)49(41)33-23-25-34(26-24-33)51-55-47-21-10-11-22-48(47)56(51)36-14-4-3-5-15-36/h3-7,9-15,17-32H,8,16H2,1-2H3
InChIKeyCHEMXUQXJNGODC-UHFFFAOYSA-N
MW718.90 g/mol
LogP13.18
Rot. Bonds5

About 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole

2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole (PubChem CID 88901405) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole
PubChem CID88901405
Molecular FormulaC52H38N4
Molecular Weight718.90 g/mol
Exact Mass718.31
IUPAC Name2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21
InChIInChI=1S/C52H38N4/c1-52(2)43-19-9-8-16-37(43)40-30-41-42(31-44(40)52)50(35-27-28-46(54-32-35)45-20-12-13-29-53-45)39-18-7-6-17-38(39)49(41)33-23-25-34(26-24-33)51-55-47-21-10-11-22-48(47)56(51)36-14-4-3-5-15-36/h3-7,9-15,17-32H,8,16H2,1-2H3
InChIKeyCHEMXUQXJNGODC-UHFFFAOYSA-N
XLogP13.18
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole 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]-1-phenylbenzimidazole
CID 58411779
2-[4-[10,10-dimethyl-14-[4-(1-phenylbenzimidazol-2-yl)phenyl]-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-phenylbenzimidazole
CID 58411901
5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine
CID 89092124
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;4-[3-[3-phenyl-10-(3-phenylphenyl)anthracen-9-yl]phenyl]pyridine;5-[2-phenyl-10-(6-pyridin-2-yl-3-pyridinyl)anthracen-9-yl]-2-pyridin-2-ylpyridine
CID 161305445
2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-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]-1-phenylbenzimidazole
CID 58411752
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;3-[3-[3-phenyl-10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]pyridine;5-[2-phenyl-10-(6-pyridin-2-yl-3-pyridinyl)anthracen-9-yl]-2-pyridin-2-ylpyridine
CID 158885714
2-[4-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411797
2-[4-[2-[3-[2-[6-[5-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-1-phenylbenzimidazole
CID 153448985
2-(10,10-dimethyl-14,21-dinaphthalen-2-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)-1-phenylbenzimidazole
CID 58412005
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)-1-phenylbenzimidazole
CID 118472824
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole (CID 88901405) is 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole is CC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21.
What is the InChIKey of 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole?
The InChIKey is CHEMXUQXJNGODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-52(2)43-19-9-8-16-37(43)40-30-41-42(31-44(40)52)50(35-27-28-46(54-32-35)45-20-12-13-29-53-45)39-18-7-6-17-38(39)49(41)33-23-25-34(26-24-33)51-55-47-21-10-11-22-48(47)56(51)36-14-4-3-5-15-36/h3-7,9-15,17-32H,8,16H2,1-2H3.
What are the key properties of 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole?
2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole has a molecular weight of 718.90 g/mol, XLogP of 13.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 88901405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).