18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C43H28BrN — CID 89341810

IUPAC18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4c3c3cc5ccc6ccc(Br)c7ccc(c5c67)c3n4-c3ccccc3)cc21
InChIInChI=1S/C43H28BrN/c1-43(2)35-13-7-6-11-30(35)31-19-17-26(24-36(31)43)29-12-8-14-38-41(29)34-23-27-16-15-25-18-22-37(44)32-20-21-33(40(27)39(25)32)42(34)45(38)28-9-4-3-5-10-28/h3-24H,1-2H3
InChIKeyCGZUINMLBFQSKG-UHFFFAOYSA-N
MW638.61 g/mol
LogP12.42
Rot. Bonds2

About 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 89341810) has the molecular formula C43H28BrN and a molecular weight of 638.61 g/mol. Its IUPAC name is 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
PubChem CID89341810
Molecular FormulaC43H28BrN
Molecular Weight638.61 g/mol
Exact Mass637.14
IUPAC Name18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4c3c3cc5ccc6ccc(Br)c7ccc(c5c67)c3n4-c3ccccc3)cc21
InChIInChI=1S/C43H28BrN/c1-43(2)35-13-7-6-11-30(35)31-19-17-26(24-36(31)43)29-12-8-14-38-41(29)34-23-27-16-15-25-18-22-37(44)32-20-21-33(40(27)39(25)32)42(34)45(38)28-9-4-3-5-10-28/h3-24H,1-2H3
InChIKeyCGZUINMLBFQSKG-UHFFFAOYSA-N
XLogP12.42
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 89341810) is 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2ccc(-c3cccc4c3c3cc5ccc6ccc(Br)c7ccc(c5c67)c3n4-c3ccccc3)cc21.
What is the InChIKey of 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The InChIKey is CGZUINMLBFQSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28BrN/c1-43(2)35-13-7-6-11-30(35)31-19-17-26(24-36(31)43)29-12-8-14-38-41(29)34-23-27-16-15-25-18-22-37(44)32-20-21-33(40(27)39(25)32)42(34)45(38)28-9-4-3-5-10-28/h3-24H,1-2H3.
What are the key properties of 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 638.61 g/mol, XLogP of 12.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 89341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).