18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

C43H28BrN — CID 88555054

IUPAC18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5ccc6c(Br)ccc7ccc(cc3n4-c3ccccc3)c5c76)cc21
InChIInChI=1S/C43H28BrN/c1-43(2)35-11-7-6-10-30(35)31-17-14-27(23-36(31)43)26-16-21-38-34(22-26)42-33-19-18-32-37(44)20-15-25-12-13-28(41(33)40(25)32)24-39(42)45(38)29-8-4-3-5-9-29/h3-24H,1-2H3
InChIKeyDCXCLSROUPTEKS-UHFFFAOYSA-N
MW638.61 g/mol
LogP12.42
Rot. Bonds2

About 18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (PubChem CID 88555054) has the molecular formula C43H28BrN and a molecular weight of 638.61 g/mol. Its IUPAC name is 18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
PubChem CID88555054
Molecular FormulaC43H28BrN
Molecular Weight638.61 g/mol
Exact Mass637.14
IUPAC Name18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5ccc6c(Br)ccc7ccc(cc3n4-c3ccccc3)c5c76)cc21
InChIInChI=1S/C43H28BrN/c1-43(2)35-11-7-6-10-30(35)31-17-14-27(23-36(31)43)26-16-21-38-34(22-26)42-33-19-18-32-37(44)20-15-25-12-13-28(41(33)40(25)32)24-39(42)45(38)29-8-4-3-5-9-29/h3-24H,1-2H3
InChIKeyDCXCLSROUPTEKS-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-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (CID 88555054) is 18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5ccc6c(Br)ccc7ccc(cc3n4-c3ccccc3)c5c76)cc21.
What is the InChIKey of 18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
The InChIKey is DCXCLSROUPTEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28BrN/c1-43(2)35-11-7-6-10-30(35)31-17-14-27(23-36(31)43)26-16-21-38-34(22-26)42-33-19-18-32-37(44)20-15-25-12-13-28(41(33)40(25)32)24-39(42)45(38)29-8-4-3-5-9-29/h3-24H,1-2H3.
What are the key properties of 18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?
18-bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(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-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 88555054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).