2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole

C45H34N2 — CID 58260544

IUPAC2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole
SMILESCC1(C)c2cc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc54)cc3)cc3c2-c2c1ccc1c2c(cc2ccccc21)C3(C)C
InChIInChI=1S/C45H34N2/c1-44(2)34-23-22-33-32-15-9-8-14-29(32)24-35-40(33)42(34)41-36(44)25-30(26-37(41)45(35,3)4)27-18-20-31(21-19-27)47-39-17-11-10-16-38(39)46-43(47)28-12-6-5-7-13-28/h5-26H,1-4H3
InChIKeyDITOAGHBIUYUSA-UHFFFAOYSA-N
MW602.78 g/mol
LogP11.61
Rot. Bonds3

About 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole

2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole (PubChem CID 58260544) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole
PubChem CID58260544
Molecular FormulaC45H34N2
Molecular Weight602.78 g/mol
Exact Mass602.27
IUPAC Name2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole
SMILESCC1(C)c2cc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc54)cc3)cc3c2-c2c1ccc1c2c(cc2ccccc21)C3(C)C
InChIInChI=1S/C45H34N2/c1-44(2)34-23-22-33-32-15-9-8-14-29(32)24-35-40(33)42(34)41-36(44)25-30(26-37(41)45(35,3)4)27-18-20-31(21-19-27)47-39-17-11-10-16-38(39)46-43(47)28-12-6-5-7-13-28/h5-26H,1-4H3
InChIKeyDITOAGHBIUYUSA-UHFFFAOYSA-N
XLogP11.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole with MolForge

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Related Compounds

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CID 58260538
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CID 143828986
1-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828941
1-[4-(7,7-dimethyl-9-naphthalen-2-ylbenzo[c]fluoren-5-yl)phenyl]-2-phenylbenzimidazole
CID 143828997
1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828968
1-phenyl-2-[12,12,22,22-tetramethyl-16-(1-phenylbenzimidazol-2-yl)-7-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaenyl]benzimidazole
CID 143616453
2-phenyl-1-[4-(11-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827456
1-[4-(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)phenyl]-2-phenylbenzimidazole
CID 167410373
1-[4-[4-(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)phenyl]phenyl]-2-phenylbenzimidazole
CID 167411818
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
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole
CID 90362628

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole?
The IUPAC name of 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole (CID 58260544) is 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole.
What is the SMILES notation for 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole?
The canonical SMILES for 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole is CC1(C)c2cc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc54)cc3)cc3c2-c2c1ccc1c2c(cc2ccccc21)C3(C)C.
What is the InChIKey of 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole?
The InChIKey is DITOAGHBIUYUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2/c1-44(2)34-23-22-33-32-15-9-8-14-29(32)24-35-40(33)42(34)41-36(44)25-30(26-37(41)45(35,3)4)27-18-20-31(21-19-27)47-39-17-11-10-16-38(39)46-43(47)28-12-6-5-7-13-28/h5-26H,1-4H3.
What are the key properties of 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole?
2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole has a molecular weight of 602.78 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(13,13,22,22-tetramethyl-16-hexacyclo[16.3.1.03,8.09,21.012,20.014,19]docosa-1,3,5,7,9(21),10,12(20),14(19),15,17-decaenyl)phenyl]benzimidazole is sourced from PubChem (CID 58260544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).