6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

C46H36N2 — CID 154591767

IUPAC6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESCc1nc2cc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc3c(C)nc4cc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc1c4c23
InChIInChI=1S/C46H36N2/c1-25-35-21-27(29-15-11-17-33-31-13-7-9-19-37(31)45(3,4)43(29)33)24-40-41(35)42-36(26(2)48-40)22-28(23-39(42)47-25)30-16-12-18-34-32-14-8-10-20-38(32)46(5,6)44(30)34/h7-24H,1-6H3
InChIKeyIHCGGZLPSIRUIN-UHFFFAOYSA-N
MW616.81 g/mol
LogP11.94
Rot. Bonds2

About 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (PubChem CID 154591767) has the molecular formula C46H36N2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

Molecular Properties

Compound Name6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
PubChem CID154591767
Molecular FormulaC46H36N2
Molecular Weight616.81 g/mol
Exact Mass616.29
IUPAC Name6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESCc1nc2cc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc3c(C)nc4cc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc1c4c23
InChIInChI=1S/C46H36N2/c1-25-35-21-27(29-15-11-17-33-31-13-7-9-19-37(31)45(3,4)43(29)33)24-40-41(35)42-36(26(2)48-40)22-28(23-39(42)47-25)30-16-12-18-34-32-14-8-10-20-38(32)46(5,6)44(30)34/h7-24H,1-6H3
InChIKeyIHCGGZLPSIRUIN-UHFFFAOYSA-N
XLogP11.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene with MolForge

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Related Compounds

6,13-bis(9,9-dimethylfluoren-2-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
CID 154591787
3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene
CID 123769360
1-(3-fluoro-5-methylphenyl)-9,9-dimethylfluorene
CID 90266577
9,9-dimethyl-1-phenylfluorene;methane
CID 142541097
9,9-dimethyl-1-naphthalen-1-ylfluorene
CID 144938636
2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150867
5-(9,9-dimethylfluoren-1-yl)-8-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282310
5-(9,9-dimethylfluoren-1-yl)benzo[c]phenanthrene
CID 140710620
1-(4-chlorophenyl)-9,9-dimethylfluorene
CID 118193752
3,10-bis(9,9-dimethylfluoren-1-yl)-7-(4-methylphenyl)benzo[c]carbazole
CID 175486857
2-[8-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 166002481
2-[8-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166003177

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The IUPAC name of 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (CID 154591767) is 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.
What is the SMILES notation for 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The canonical SMILES for 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is Cc1nc2cc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc3c(C)nc4cc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc1c4c23.
What is the InChIKey of 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The InChIKey is IHCGGZLPSIRUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2/c1-25-35-21-27(29-15-11-17-33-31-13-7-9-19-37(31)45(3,4)43(29)33)24-40-41(35)42-36(26(2)48-40)22-28(23-39(42)47-25)30-16-12-18-34-32-14-8-10-20-38(32)46(5,6)44(30)34/h7-24H,1-6H3.
What are the key properties of 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene has a molecular weight of 616.81 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(9,9-dimethylfluoren-1-yl)-3,10-dimethyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is sourced from PubChem (CID 154591767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).