2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene

C84H60N2 — CID 58131870

IUPAC2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccccc6)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccccc6)c5cc34)cc21
InChIInChI=1S/C84H60N2/c1-83(2)71-41-25-23-39-61(71)63-45-43-57(47-73(63)83)77-65-49-69-76(86(60-37-21-10-22-38-60)81(55-31-15-7-16-32-55)79(69)53-27-11-5-12-28-53)52-68(65)78(58-44-46-64-62-40-24-26-42-72(62)84(3,4)74(64)48-58)66-50-70-75(51-67(66)77)85(59-35-19-9-20-36-59)82(56-33-17-8-18-34-56)80(70)54-29-13-6-14-30-54/h5-52H,1-4H3
InChIKeyGQOKVORZNVWXTO-UHFFFAOYSA-N
MW1097.42 g/mol
LogP22.50
Rot. Bonds8

About 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene

2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene (PubChem CID 58131870) has the molecular formula C84H60N2 and a molecular weight of 1097.42 g/mol. Its IUPAC name is 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene.

Molecular Properties

Compound Name2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
PubChem CID58131870
Molecular FormulaC84H60N2
Molecular Weight1097.42 g/mol
Exact Mass1096.48
IUPAC Name2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccccc6)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccccc6)c5cc34)cc21
InChIInChI=1S/C84H60N2/c1-83(2)71-41-25-23-39-61(71)63-45-43-57(47-73(63)83)77-65-49-69-76(86(60-37-21-10-22-38-60)81(55-31-15-7-16-32-55)79(69)53-27-11-5-12-28-53)52-68(65)78(58-44-46-64-62-40-24-26-42-72(62)84(3,4)74(64)48-58)66-50-70-75(51-67(66)77)85(59-35-19-9-20-36-59)82(56-33-17-8-18-34-56)80(70)54-29-13-6-14-30-54/h5-52H,1-4H3
InChIKeyGQOKVORZNVWXTO-UHFFFAOYSA-N
XLogP22.50
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.42
LogP ≤ 522.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene with MolForge

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Related Compounds

2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
CID 58131816
2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(4-naphthalen-2-ylnaphthalen-1-yl)-7,8,17,18-tetraphenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
CID 58131886
2,12-bis(9,9-dimethylfluoren-2-yl)-7,8,17,18-tetraphenyl-6,16-di(pyren-1-yl)-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
CID 58131786
1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-2,3,5,10-tetraphenylnaphtho[2,3-f]indole
CID 58161278
2-(9,9-dimethylfluoren-2-yl)-3-(1,2-diphenylindol-3-yl)-1-[4-(4-phenylphenyl)phenyl]indole
CID 129085606
2,6,7,8,12,16,17,18-octakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene
CID 58131848
11,11-dimethyl-5,6,16,17-tetraphenyl-7,15-bis(4-phenylphenyl)-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 71142575
7,7-dimethyl-5-phenyl-2-(10-phenylanthracen-9-yl)indeno[2,1-b]carbazole
CID 144609405
4-[10-(9,9-dimethylfluoren-2-yl)-8-(9-phenylcarbazol-4-yl)anthracen-1-yl]-9-phenylcarbazole
CID 155334819
N-[4-[5-[1-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-2,3-diphenylindol-5-yl]-2,3-diphenylindol-1-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 59184343
9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-1,2,3-triphenylpyrrolo[2,3-b]carbazole;1,2,3-triphenyl-9-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]pyrrolo[2,3-b]carbazole
CID 159357327
9-(9,9-dimethylfluoren-2-yl)-10-[7-(2,3-dimethyl-10-phenylanthracen-9-yl)-9,9-dimethylfluoren-2-yl]-2,3-dimethylanthracene
CID 20822196

Frequently Asked Questions

What is the IUPAC name of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?
The IUPAC name of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene (CID 58131870) is 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene.
What is the SMILES notation for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?
The canonical SMILES for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene is CC1(C)c2ccccc2-c2ccc(-c3c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccccc6)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccccc6)n(-c6ccccc6)c5cc34)cc21.
What is the InChIKey of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?
The InChIKey is GQOKVORZNVWXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H60N2/c1-83(2)71-41-25-23-39-61(71)63-45-43-57(47-73(63)83)77-65-49-69-76(86(60-37-21-10-22-38-60)81(55-31-15-7-16-32-55)79(69)53-27-11-5-12-28-53)52-68(65)78(58-44-46-64-62-40-24-26-42-72(62)84(3,4)74(64)48-58)66-50-70-75(51-67(66)77)85(59-35-19-9-20-36-59)82(56-33-17-8-18-34-56)80(70)54-29-13-6-14-30-54/h5-52H,1-4H3.
What are the key properties of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene?
2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene has a molecular weight of 1097.42 g/mol, XLogP of 22.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,7,8,16,17,18-hexakis-phenyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaene is sourced from PubChem (CID 58131870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).