1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole

C57H42N2 — CID 58142510

IUPAC1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole
SMILESCC1(C)c2ccccc2-c2ccc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4c5c(ccc4c(-c4ccccc4)c3c21)-c1ccccc1C5(C)C
InChIInChI=1S/C57H42N2/c1-56(2)45-23-13-11-21-39(45)41-32-34-44-50(36-27-29-37(30-28-36)55-58-47-25-15-16-26-48(47)59(55)38-19-9-6-10-20-38)52-43(49(51(44)53(41)56)35-17-7-5-8-18-35)33-31-42-40-22-12-14-24-46(40)57(3,4)54(42)52/h5-34H,1-4H3
InChIKeyPMDDYTFNBOOYHG-UHFFFAOYSA-N
MW754.98 g/mol
LogP14.95
Rot. Bonds4

About 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole

1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole (PubChem CID 58142510) has the molecular formula C57H42N2 and a molecular weight of 754.98 g/mol. Its IUPAC name is 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole
PubChem CID58142510
Molecular FormulaC57H42N2
Molecular Weight754.98 g/mol
Exact Mass754.33
IUPAC Name1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole
SMILESCC1(C)c2ccccc2-c2ccc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4c5c(ccc4c(-c4ccccc4)c3c21)-c1ccccc1C5(C)C
InChIInChI=1S/C57H42N2/c1-56(2)45-23-13-11-21-39(45)41-32-34-44-50(36-27-29-37(30-28-36)55-58-47-25-15-16-26-48(47)59(55)38-19-9-6-10-20-38)52-43(49(51(44)53(41)56)35-17-7-5-8-18-35)33-31-42-40-22-12-14-24-46(40)57(3,4)54(42)52/h5-34H,1-4H3
InChIKeyPMDDYTFNBOOYHG-UHFFFAOYSA-N
XLogP14.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.98
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole with MolForge

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Related Compounds

1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828968
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
5,5,19,19-tetramethyl-2,16-diphenylheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene
CID 58142415
2-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-1-phenylbenzimidazole
CID 143828986
12,12-dimethyl-2,8-diphenyl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]carbazole
CID 90324779
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
1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole
CID 88544845
1-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylbenzimidazole
CID 146495716
12,12-dimethyl-11-[9-(1-phenylbenzimidazol-2-yl)-6-(4-phenylphenyl)dibenzofuran-4-yl]indeno[2,1-a]carbazole
CID 156574722
12,12-dimethyl-2,8-diphenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]indeno[2,1-a]carbazole
CID 90324800
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole?
The IUPAC name of 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole (CID 58142510) is 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole is CC1(C)c2ccccc2-c2ccc3c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c4c5c(ccc4c(-c4ccccc4)c3c21)-c1ccccc1C5(C)C.
What is the InChIKey of 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole?
The InChIKey is PMDDYTFNBOOYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2/c1-56(2)45-23-13-11-21-39(45)41-32-34-44-50(36-27-29-37(30-28-36)55-58-47-25-15-16-26-48(47)59(55)38-19-9-6-10-20-38)52-43(49(51(44)53(41)56)35-17-7-5-8-18-35)33-31-42-40-22-12-14-24-46(40)57(3,4)54(42)52/h5-34H,1-4H3.
What are the key properties of 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole?
1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole has a molecular weight of 754.98 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(5,5,19,19-tetramethyl-16-phenyl-2-heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaenyl)phenyl]benzimidazole is sourced from PubChem (CID 58142510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).