2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C52H35N3 — CID 170942089

IUPAC2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
SMILESCCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
InChIInChI=1S/C52H35N3/c1-2-50-53-46-18-7-10-21-49(46)54(50)37-29-26-34(27-30-37)33-22-24-35(25-23-33)36-28-31-39-38-12-3-5-15-42(38)52(45(39)32-36)43-16-6-9-20-48(43)55-47-19-8-4-13-40(47)41-14-11-17-44(52)51(41)55/h3-32H,2H2,1H3
InChIKeyHNBIQWLDMYMNMV-UHFFFAOYSA-N
MW701.87 g/mol
LogP12.70
Rot. Bonds4

About 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 170942089) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

Compound Name2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
PubChem CID170942089
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
SMILESCCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
InChIInChI=1S/C52H35N3/c1-2-50-53-46-18-7-10-21-49(46)54(50)37-29-26-34(27-30-37)33-22-24-35(25-23-33)36-28-31-39-38-12-3-5-15-42(38)52(45(39)32-36)43-16-6-9-20-48(43)55-47-19-8-4-13-40(47)41-14-11-17-44(52)51(41)55/h3-32H,2H2,1H3
InChIKeyHNBIQWLDMYMNMV-UHFFFAOYSA-N
XLogP12.70
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] with MolForge

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Related Compounds

2-ethyl-1-[4-[2-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 166043161
3-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 118688237
2'-[4-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 139521391
2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 153303758
2'-[3-(2-phenylquinolin-5-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 146494721
2-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
CID 142606984
2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 146577084
N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 135168601
1-[4-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 166042974
9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59217021
2'-(4-carbazol-9-ylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
CID 135140042
14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
CID 130394282

Frequently Asked Questions

What is the IUPAC name of 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The IUPAC name of 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 170942089) is 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].
What is the SMILES notation for 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The canonical SMILES for 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1.
What is the InChIKey of 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The InChIKey is HNBIQWLDMYMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-2-50-53-46-18-7-10-21-49(46)54(50)37-29-26-34(27-30-37)33-22-24-35(25-23-33)36-28-31-39-38-12-3-5-15-42(38)52(45(39)32-36)43-16-6-9-20-48(43)55-47-19-8-4-13-40(47)41-14-11-17-44(52)51(41)55/h3-32H,2H2,1H3.
What are the key properties of 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 701.87 g/mol, XLogP of 12.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 170942089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).