17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C68H38F6N4S — CID 175633914

IUPAC17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5c5ccccc5n6-c5ccccc5)sc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4nc32)cc1
InChIInChI=1S/C68H38F6N4S/c69-67(70,71)43-31-25-39(26-32-43)41-29-35-47-53(37-41)54-38-42(40-27-33-44(34-28-40)68(72,73)74)30-36-48(54)62-61(47)75-63-64(76-62)66(52-20-12-24-58-60(52)50-18-8-10-22-56(50)78(58)46-15-5-2-6-16-46)79-65(63)51-19-11-23-57-59(51)49-17-7-9-21-55(49)77(57)45-13-3-1-4-14-45/h1-38H
InChIKeyDMELRXQNNVNVQD-UHFFFAOYSA-N
MW1057.14 g/mol
LogP20.05
Rot. Bonds6

About 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 175633914) has the molecular formula C68H38F6N4S and a molecular weight of 1057.14 g/mol. Its IUPAC name is 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID175633914
Molecular FormulaC68H38F6N4S
Molecular Weight1057.14 g/mol
Exact Mass1056.27
IUPAC Name17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5c5ccccc5n6-c5ccccc5)sc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4nc32)cc1
InChIInChI=1S/C68H38F6N4S/c69-67(70,71)43-31-25-39(26-32-43)41-29-35-47-53(37-41)54-38-42(40-27-33-44(34-28-40)68(72,73)74)30-36-48(54)62-61(47)75-63-64(76-62)66(52-20-12-24-58-60(52)50-18-8-10-22-56(50)78(58)46-15-5-2-6-16-46)79-65(63)51-19-11-23-57-59(51)49-17-7-9-21-55(49)77(57)45-13-3-1-4-14-45/h1-38H
InChIKeyDMELRXQNNVNVQD-UHFFFAOYSA-N
XLogP20.05
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.14
LogP ≤ 520.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

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Related Compounds

9-phenyl-4-(4-triphenylen-2-ylphenyl)carbazole
CID 118488718
9-phenyl-4-[3-[7-[3-(9-phenylcarbazol-4-yl)phenyl]triphenylen-2-yl]phenyl]carbazole
CID 118490695
9-phenyl-4-[3-(9-phenylcarbazol-4-yl)-5-triphenylen-2-ylphenyl]carbazole
CID 118490729
5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-2,9-diphenylcarbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-3,9-diphenylcarbazole
CID 158650135
19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene
CID 139337210
9-phenyl-4-[7-[3-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]triphenylen-2-yl]carbazole
CID 126548022
3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 155233083
4-(3-phenylphenyl)-9-(4-phenylphenyl)carbazole
CID 166660662
3-[4-[9-(4-carbazol-9-ylphenyl)carbazol-4-yl]carbazol-9-yl]-9-phenylcarbazole;3,9-diphenyl-6-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]carbazole
CID 159143760
4-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 165386055
4-[3-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572660
5-phenanthren-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369811

Frequently Asked Questions

What is the IUPAC name of 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 175633914) is 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is FC(F)(F)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5c5ccccc5n6-c5ccccc5)sc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4nc32)cc1.
What is the InChIKey of 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is DMELRXQNNVNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38F6N4S/c69-67(70,71)43-31-25-39(26-32-43)41-29-35-47-53(37-41)54-38-42(40-27-33-44(34-28-40)68(72,73)74)30-36-48(54)62-61(47)75-63-64(76-62)66(52-20-12-24-58-60(52)50-18-8-10-22-56(50)78(58)46-15-5-2-6-16-46)79-65(63)51-19-11-23-57-59(51)49-17-7-9-21-55(49)77(57)45-13-3-1-4-14-45/h1-38H.
What are the key properties of 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 1057.14 g/mol, XLogP of 20.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(9-phenylcarbazol-4-yl)-5,10-bis[4-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 175633914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).