3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene

C54H46N2 — CID 89468798

IUPAC3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene
SMILESCc1c2c(n(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c1C)C1C=Cc3cc4c(C)c(C)n(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c4c3C1C(=C2)C=C4
InChIInChI=1S/C54H46N2/c1-29-31(3)55(35-19-23-39-37-13-9-11-15-45(37)53(5,6)47(39)27-35)51-41-21-18-34-26-44-30(2)32(4)56(52(44)42-22-17-33(25-43(29)51)49(41)50(34)42)36-20-24-40-38-14-10-12-16-46(38)54(7,8)48(40)28-36/h9-28,41,49H,1-8H3
InChIKeyPGRBOKIQHNQJLP-UHFFFAOYSA-N
MW722.98 g/mol
LogP13.59
Rot. Bonds2

About 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene

3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene (PubChem CID 89468798) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene.

Molecular Properties

Compound Name3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene
PubChem CID89468798
Molecular FormulaC54H46N2
Molecular Weight722.98 g/mol
Exact Mass722.37
IUPAC Name3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene
SMILESCc1c2c(n(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c1C)C1C=Cc3cc4c(C)c(C)n(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c4c3C1C(=C2)C=C4
InChIInChI=1S/C54H46N2/c1-29-31(3)55(35-19-23-39-37-13-9-11-15-45(37)53(5,6)47(39)27-35)51-41-21-18-34-26-44-30(2)32(4)56(52(44)42-22-17-33(25-43(29)51)49(41)50(34)42)36-20-24-40-38-14-10-12-16-46(38)54(7,8)48(40)28-36/h9-28,41,49H,1-8H3
InChIKeyPGRBOKIQHNQJLP-UHFFFAOYSA-N
XLogP13.59
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene with MolForge

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Related Compounds

3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
CID 58161447
3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-13-(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
CID 88966240
7,7-dimethyl-5-(7,9,9-trimethylfluoren-2-yl)indeno[2,1-b]carbazole
CID 118214461
9-(9,9-dimethylfluoren-2-yl)carbazole;toluene
CID 145272995
2-carbazol-9-yl-9-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole
CID 121274445
9-(9,9-dimethylfluoren-2-yl)-14-(9,9-dimethylfluoren-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122595589
10,10,18,18,19,19,20,20-octamethyl-14-(9,9'-spirobi[fluorene]-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1,3(11),4,6,8,12,15,17(21),22-nonaene
CID 126598837
13-(9,9-dimethylfluoren-2-yl)-5,6,9-triphenyl-5,7,9,13-tetrazapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),4(8),6,11,14,16,18-octaene
CID 90231671
9-[9,9-dimethyl-7-(3-methylcarbazol-9-yl)fluoren-2-yl]-3-methylcarbazole
CID 86066589
9-(9,9-dimethylfluoren-2-yl)-2-triphenylen-2-ylcarbazole
CID 118919712
CID 134551753
CID 134551753
23-[[4-(23,23-diphenyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,16(24),17,19,21,25,27-tridecaen-9-yl)phenyl]methyl]-23-methyl-9-phenyl-9-aza-23-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,16(24),17,19,21,25,27-tridecaene
CID 144531068

Frequently Asked Questions

What is the IUPAC name of 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene?
The IUPAC name of 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene (CID 89468798) is 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene.
What is the SMILES notation for 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene?
The canonical SMILES for 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene is Cc1c2c(n(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c1C)C1C=Cc3cc4c(C)c(C)n(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c4c3C1C(=C2)C=C4.
What is the InChIKey of 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene?
The InChIKey is PGRBOKIQHNQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2/c1-29-31(3)55(35-19-23-39-37-13-9-11-15-45(37)53(5,6)47(39)27-35)51-41-21-18-34-26-44-30(2)32(4)56(52(44)42-22-17-33(25-43(29)51)49(41)50(34)42)36-20-24-40-38-14-10-12-16-46(38)54(7,8)48(40)28-36/h9-28,41,49H,1-8H3.
What are the key properties of 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene?
3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene has a molecular weight of 722.98 g/mol, XLogP of 13.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,12(16),14,17,19-nonaene is sourced from PubChem (CID 89468798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).