12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene

C42H23F3N2O — CID 123796742

IUPAC12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
SMILESFC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5cc6ccccc6nc45)ccc32)cc1
InChIInChI=1S/C42H23F3N2O/c43-42(44,45)27-14-16-28(17-15-27)47-37-11-5-2-8-29(37)33-19-24(13-18-38(33)47)32-21-26-22-40-34(30-9-3-6-12-39(30)48-40)23-31(26)35-20-25-7-1-4-10-36(25)46-41(32)35/h1-23H
InChIKeyDZOJWBPOSAVVPP-UHFFFAOYSA-N
MW628.65 g/mol
LogP12.22
Rot. Bonds2

About 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene

12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene (PubChem CID 123796742) has the molecular formula C42H23F3N2O and a molecular weight of 628.65 g/mol. Its IUPAC name is 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene.

Molecular Properties

Compound Name12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
PubChem CID123796742
Molecular FormulaC42H23F3N2O
Molecular Weight628.65 g/mol
Exact Mass628.18
IUPAC Name12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
SMILESFC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5cc6ccccc6nc45)ccc32)cc1
InChIInChI=1S/C42H23F3N2O/c43-42(44,45)27-14-16-28(17-15-27)47-37-11-5-2-8-29(37)33-19-24(13-18-38(33)47)32-21-26-22-40-34(30-9-3-6-12-39(30)48-40)23-31(26)35-20-25-7-1-4-10-36(25)46-41(32)35/h1-23H
InChIKeyDZOJWBPOSAVVPP-UHFFFAOYSA-N
XLogP12.22
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?
The IUPAC name of 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene (CID 123796742) is 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene.
What is the SMILES notation for 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?
The canonical SMILES for 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene is FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5cc6ccccc6nc45)ccc32)cc1.
What is the InChIKey of 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?
The InChIKey is DZOJWBPOSAVVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23F3N2O/c43-42(44,45)27-14-16-28(17-15-27)47-37-11-5-2-8-29(37)33-19-24(13-18-38(33)47)32-21-26-22-40-34(30-9-3-6-12-39(30)48-40)23-31(26)35-20-25-7-1-4-10-36(25)46-41(32)35/h1-23H.
What are the key properties of 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?
12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene has a molecular weight of 628.65 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene is sourced from PubChem (CID 123796742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).