3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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

C70H44F2N4 — CID 58161435

IUPAC3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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
SMILESCc1c(-c2ccccc2)n(-c2ccc3c(c2)c2ccccc2n3-c2ccc(F)cc2)c2c1cc1ccc3c4c(ccc2c14)cc1c(C)c(-c2ccccc2)n(-c2ccc4c(c2)c2ccccc2n4-c2ccc(F)cc2)c13
InChIInChI=1S/C70H44F2N4/c1-41-57-37-45-21-34-56-66-46(38-58-42(2)68(44-15-7-4-8-16-44)76(70(56)58)52-32-36-64-60(40-52)54-18-10-12-20-62(54)74(64)50-29-25-48(72)26-30-50)22-33-55(65(45)66)69(57)75(67(41)43-13-5-3-6-14-43)51-31-35-63-59(39-51)53-17-9-11-19-61(53)73(63)49-27-23-47(71)24-28-49/h3-40H,1-2H3
InChIKeyFHXWKTSIJPESKV-UHFFFAOYSA-N
MW979.15 g/mol
LogP18.90
Rot. Bonds6

About 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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

3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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 (PubChem CID 58161435) has the molecular formula C70H44F2N4 and a molecular weight of 979.15 g/mol. Its IUPAC name is 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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.

Molecular Properties

Compound Name3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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
PubChem CID58161435
Molecular FormulaC70H44F2N4
Molecular Weight979.15 g/mol
Exact Mass978.35
IUPAC Name3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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
SMILESCc1c(-c2ccccc2)n(-c2ccc3c(c2)c2ccccc2n3-c2ccc(F)cc2)c2c1cc1ccc3c4c(ccc2c14)cc1c(C)c(-c2ccccc2)n(-c2ccc4c(c2)c2ccccc2n4-c2ccc(F)cc2)c13
InChIInChI=1S/C70H44F2N4/c1-41-57-37-45-21-34-56-66-46(38-58-42(2)68(44-15-7-4-8-16-44)76(70(56)58)52-32-36-64-60(40-52)54-18-10-12-20-62(54)74(64)50-29-25-48(72)26-30-50)22-33-55(65(45)66)69(57)75(67(41)43-13-5-3-6-14-43)51-31-35-63-59(39-51)53-17-9-11-19-61(53)73(63)49-27-23-47(71)24-28-49/h3-40H,1-2H3
InChIKeyFHXWKTSIJPESKV-UHFFFAOYSA-N
XLogP18.90
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.15
LogP ≤ 518.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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?
The IUPAC name of 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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 58161435) is 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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.
What is the SMILES notation for 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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?
The canonical SMILES for 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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 is Cc1c(-c2ccccc2)n(-c2ccc3c(c2)c2ccccc2n3-c2ccc(F)cc2)c2c1cc1ccc3c4c(ccc2c14)cc1c(C)c(-c2ccccc2)n(-c2ccc4c(c2)c2ccccc2n4-c2ccc(F)cc2)c13.
What is the InChIKey of 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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?
The InChIKey is FHXWKTSIJPESKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44F2N4/c1-41-57-37-45-21-34-56-66-46(38-58-42(2)68(44-15-7-4-8-16-44)76(70(56)58)52-32-36-64-60(40-52)54-18-10-12-20-62(54)74(64)50-29-25-48(72)26-30-50)22-33-55(65(45)66)69(57)75(67(41)43-13-5-3-6-14-43)51-31-35-63-59(39-51)53-17-9-11-19-61(53)73(63)49-27-23-47(71)24-28-49/h3-40H,1-2H3.
What are the key properties of 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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?
3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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 has a molecular weight of 979.15 g/mol, XLogP of 18.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-bis[9-(4-fluorophenyl)carbazol-3-yl]-5,15-dimethyl-4,14-diphenyl-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 is sourced from PubChem (CID 58161435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).