14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]

C57H34BrN3 — CID 130393989

IUPAC14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]
SMILESBrc1cc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1
InChIInChI=1S/C57H34BrN3/c58-39-33-37(35-26-28-36(29-27-35)56-60-51-24-12-13-25-52(51)61(56)40-14-2-1-3-15-40)32-38(34-39)55-45-30-31-49-54(53(45)44-19-7-11-23-50(44)59-55)43-18-6-10-22-48(43)57(49)46-20-8-4-16-41(46)42-17-5-9-21-47(42)57/h1-34H
InChIKeyLGKBYBRDVVGFAJ-UHFFFAOYSA-N
MW840.82 g/mol
LogP14.83
Rot. Bonds4

About 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]

14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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] (PubChem CID 130393989) has the molecular formula C57H34BrN3 and a molecular weight of 840.82 g/mol. Its IUPAC name is 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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].

Molecular Properties

Compound Name14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]
PubChem CID130393989
Molecular FormulaC57H34BrN3
Molecular Weight840.82 g/mol
Exact Mass839.19
IUPAC Name14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]
SMILESBrc1cc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1
InChIInChI=1S/C57H34BrN3/c58-39-33-37(35-26-28-36(29-27-35)56-60-51-24-12-13-25-52(51)61(56)40-14-2-1-3-15-40)32-38(34-39)55-45-30-31-49-54(53(45)44-19-7-11-23-50(44)59-55)43-18-6-10-22-48(43)57(49)46-20-8-4-16-41(46)42-17-5-9-21-47(42)57/h1-34H
InChIKeyLGKBYBRDVVGFAJ-UHFFFAOYSA-N
XLogP14.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.82
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]?
The IUPAC name of 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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 130393989) is 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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].
What is the SMILES notation for 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]?
The canonical SMILES for 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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] is Brc1cc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.
What is the InChIKey of 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]?
The InChIKey is LGKBYBRDVVGFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34BrN3/c58-39-33-37(35-26-28-36(29-27-35)56-60-51-24-12-13-25-52(51)61(56)40-14-2-1-3-15-40)32-38(34-39)55-45-30-31-49-54(53(45)44-19-7-11-23-50(44)59-55)43-18-6-10-22-48(43)57(49)46-20-8-4-16-41(46)42-17-5-9-21-47(42)57/h1-34H.
What are the key properties of 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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]?
14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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] has a molecular weight of 840.82 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-bromo-5-[4-(1-phenylbenzimidazol-2-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] is sourced from PubChem (CID 130393989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).