5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene

C45H33N3 — CID 144954095

IUPAC5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3c5ccccc5cc5c3n4C3Nc4ccc(-c6ccccc6)cc4NC53)ccc21
InChIInChI=1S/C45H33N3/c1-45(2)36-15-9-8-14-32(36)33-22-27(16-19-37(33)45)28-18-21-40-34(23-28)41-31-13-7-6-12-30(31)24-35-42-44(48(40)43(35)41)47-38-20-17-29(25-39(38)46-42)26-10-4-3-5-11-26/h3-25,42,44,46-47H,1-2H3
InChIKeyRSEKHCNZAMBOLU-UHFFFAOYSA-N
MW615.78 g/mol
LogP11.68
Rot. Bonds2

About 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene

5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene (PubChem CID 144954095) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene.

Molecular Properties

Compound Name5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene
PubChem CID144954095
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3c5ccccc5cc5c3n4C3Nc4ccc(-c6ccccc6)cc4NC53)ccc21
InChIInChI=1S/C45H33N3/c1-45(2)36-15-9-8-14-32(36)33-22-27(16-19-37(33)45)28-18-21-40-34(23-28)41-31-13-7-6-12-30(31)24-35-42-44(48(40)43(35)41)47-38-20-17-29(25-39(38)46-42)26-10-4-3-5-11-26/h3-25,42,44,46-47H,1-2H3
InChIKeyRSEKHCNZAMBOLU-UHFFFAOYSA-N
XLogP11.68
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene with MolForge

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Related Compounds

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8-(9,9-dimethylfluoren-3-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[c]carbazole;ethane
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4-(9,9-dimethylfluoren-2-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2(7),3,5,9,11,13,15(23),16,18,20-undecaene;4-(3,5-diphenylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2(7),3,5,9,11,13,15(23),16,18,20-undecaene;4-(3-phenylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2(7),3,5,9,11,13,15(23),16,18,20-undecaene;4-(4-propan-2-ylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2(7),3,5,9,11,13,15(23),16,18,20-undecaene
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Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene?
The IUPAC name of 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene (CID 144954095) is 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene.
What is the SMILES notation for 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene?
The canonical SMILES for 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene is CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3c5ccccc5cc5c3n4C3Nc4ccc(-c6ccccc6)cc4NC53)ccc21.
What is the InChIKey of 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene?
The InChIKey is RSEKHCNZAMBOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-45(2)36-15-9-8-14-32(36)33-22-27(16-19-37(33)45)28-18-21-40-34(23-28)41-31-13-7-6-12-30(31)24-35-42-44(48(40)43(35)41)47-38-20-17-29(25-39(38)46-42)26-10-4-3-5-11-26/h3-25,42,44,46-47H,1-2H3.
What are the key properties of 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene?
5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene has a molecular weight of 615.78 g/mol, XLogP of 11.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dimethylfluoren-3-yl)-21-phenyl-1,18,25-triazaheptacyclo[14.10.1.02,7.08,27.09,14.017,26.019,24]heptacosa-2(7),3,5,8(27),9,11,13,15,19(24),20,22-undecaene is sourced from PubChem (CID 144954095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).