9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one

C40H27N3O — CID 166769086

IUPAC9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one
SMILESCC1(C)c2ccccc2-c2c(-n3c4cccc5c4-n(c4ccccc43)c3cccc4c6ccccc6c(=O)n5c43)cccc21
InChIInChI=1S/C40H27N3O/c1-40(2)28-16-6-5-14-27(28)36-29(40)17-10-20-32(36)41-30-18-7-8-19-31(30)42-33-21-9-15-25-24-12-3-4-13-26(24)39(44)43(37(25)33)35-23-11-22-34(41)38(35)42/h3-23H,1-2H3
InChIKeyCARFJWIYLHDFLV-UHFFFAOYSA-N
MW565.68 g/mol
LogP9.24
Rot. Bonds1

About 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one

9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one (PubChem CID 166769086) has the molecular formula C40H27N3O and a molecular weight of 565.68 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one.

Molecular Properties

Compound Name9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one
PubChem CID166769086
Molecular FormulaC40H27N3O
Molecular Weight565.68 g/mol
Exact Mass565.22
IUPAC Name9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one
SMILESCC1(C)c2ccccc2-c2c(-n3c4cccc5c4-n(c4ccccc43)c3cccc4c6ccccc6c(=O)n5c43)cccc21
InChIInChI=1S/C40H27N3O/c1-40(2)28-16-6-5-14-27(28)36-29(40)17-10-20-32(36)41-30-18-7-8-19-31(30)42-33-21-9-15-25-24-12-3-4-13-26(24)39(44)43(37(25)33)35-23-11-22-34(41)38(35)42/h3-23H,1-2H3
InChIKeyCARFJWIYLHDFLV-UHFFFAOYSA-N
XLogP9.24
TPSA31.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one with MolForge

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Related Compounds

9-(9,9-dimethylfluoren-2-yl)-20-phenyl-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17(22),18,20,23(27),24-dodecaen-16-one
CID 169293270
23-(9,9-dimethylfluoren-4-yl)-8,16,23-triazahexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(24),2,4,6,9,11,13,17,19,21-decaen-15-one
CID 146638916
3-[9-(9,9-dimethylfluoren-4-yl)carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 146664841
5-(9,9-dimethylfluoren-2-yl)-12-(9,9-dimethylfluoren-4-yl)indolo[3,2-c]carbazole
CID 122595548
9-(9,9-dimethylfluoren-4-yl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122465554
3-(9,9-dimethylfluoren-4-yl)-22-phenyl-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122465550
5-(9,9-dimethylfluoren-4-yl)-10-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-b]indole
CID 129174065
14,14,36,36-tetramethyl-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene
CID 138745246
15,15-dimethyl-11,19-bis(9,9'-spirobi[fluorene]-4-yl)-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 170015359
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
9-[7-[[4-(9,9-dimethylfluoren-2-yl)phenyl]-phenylmethyl]-9,9-dimethylfluoren-4-yl]carbazole
CID 166895501

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one?
The IUPAC name of 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one (CID 166769086) is 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one.
What is the SMILES notation for 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one?
The canonical SMILES for 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one is CC1(C)c2ccccc2-c2c(-n3c4cccc5c4-n(c4ccccc43)c3cccc4c6ccccc6c(=O)n5c43)cccc21.
What is the InChIKey of 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one?
The InChIKey is CARFJWIYLHDFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3O/c1-40(2)28-16-6-5-14-27(28)36-29(40)17-10-20-32(36)41-30-18-7-8-19-31(30)42-33-21-9-15-25-24-12-3-4-13-26(24)39(44)43(37(25)33)35-23-11-22-34(41)38(35)42/h3-23H,1-2H3.
What are the key properties of 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one?
9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one has a molecular weight of 565.68 g/mol, XLogP of 9.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one is sourced from PubChem (CID 166769086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).