2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]

C50H35N3 — CID 118049722

IUPAC2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]
SMILESC1=CC2NC(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C50H35N3/c1-2-13-35(14-3-1)52-47-24-11-8-21-44(47)51-49(52)33-27-25-32(26-28-33)34-29-30-37-36-15-4-6-18-40(36)50(43(37)31-34)41-19-7-10-23-46(41)53-45-22-9-5-16-38(45)39-17-12-20-42(50)48(39)53/h1-31,44,47,49,51H
InChIKeyGYMMXXFIDZAIOH-UHFFFAOYSA-N
MW677.85 g/mol
LogP11.10
Rot. Bonds3

About 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]

2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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] (PubChem CID 118049722) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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].

Molecular Properties

Compound Name2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]
PubChem CID118049722
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC Name2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]
SMILESC1=CC2NC(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C50H35N3/c1-2-13-35(14-3-1)52-47-24-11-8-21-44(47)51-49(52)33-27-25-32(26-28-33)34-29-30-37-36-15-4-6-18-40(36)50(43(37)31-34)41-19-7-10-23-46(41)53-45-22-9-5-16-38(45)39-17-12-20-42(50)48(39)53/h1-31,44,47,49,51H
InChIKeyGYMMXXFIDZAIOH-UHFFFAOYSA-N
XLogP11.10
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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] with MolForge

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Related Compounds

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
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
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-(9-phenylcarbazol-3-yl)phenyl]-2-(4-phenylphenyl)-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)aniline
CID 135166932
N-[2-(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 135166943
N-[2-(3-phenylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]-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'-ylnaphthalen-1-amine
CID 155296963
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
N-phenyl-2-(4-phenylphenyl)-N-(2-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)aniline
CID 135167059
ethane;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 158101812
2-phenyl-N-[2-(2-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)aniline
CID 135166917
10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-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 90246685
2-(3-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)benzonitrile
CID 146495047

Frequently Asked Questions

What is the IUPAC name of 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]?
The IUPAC name of 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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 118049722) is 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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].
What is the SMILES notation for 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]?
The canonical SMILES for 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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] is C1=CC2NC(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)N(c3ccccc3)C2C=C1.
What is the InChIKey of 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]?
The InChIKey is GYMMXXFIDZAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-2-13-35(14-3-1)52-47-24-11-8-21-44(47)51-49(52)33-27-25-32(26-28-33)34-29-30-37-36-15-4-6-18-40(36)50(43(37)31-34)41-19-7-10-23-46(41)53-45-22-9-5-16-38(45)39-17-12-20-42(50)48(39)53/h1-31,44,47,49,51H.
What are the key properties of 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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]?
2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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] has a molecular weight of 677.85 g/mol, XLogP of 11.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[4-(3-phenyl-1,2,3a,7a-tetrahydrobenzimidazol-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] is sourced from PubChem (CID 118049722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).