14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide

C38H27BrF3N3 — CID 19974051

IUPAC14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide
SMILESFC(F)(F)c1cccc(-n2c(-c3ccccc3)c[n+]3c2C2c4ccccc4C3CC2n2c3ccccc3c3ccccc32)c1.[Br-]
InChIInChI=1S/C38H27F3N3.BrH/c39-38(40,41)25-13-10-14-26(21-25)43-35(24-11-2-1-3-12-24)23-42-33-22-34(36(37(42)43)30-18-5-4-17-29(30)33)44-31-19-8-6-15-27(31)28-16-7-9-20-32(28)44;/h1-21,23,33-34,36H,22H2;1H/q+1;/p-1
InChIKeyGQAKCRTYHFDLKS-UHFFFAOYSA-M
MW662.55 g/mol
LogP6.24
Rot. Bonds3

About 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide

14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide (PubChem CID 19974051) has the molecular formula C38H27BrF3N3 and a molecular weight of 662.55 g/mol. Its IUPAC name is 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide.

Molecular Properties

Compound Name14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide
PubChem CID19974051
Molecular FormulaC38H27BrF3N3
Molecular Weight662.55 g/mol
Exact Mass661.13
IUPAC Name14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide
SMILESFC(F)(F)c1cccc(-n2c(-c3ccccc3)c[n+]3c2C2c4ccccc4C3CC2n2c3ccccc3c3ccccc32)c1.[Br-]
InChIInChI=1S/C38H27F3N3.BrH/c39-38(40,41)25-13-10-14-26(21-25)43-35(24-11-2-1-3-12-24)23-42-33-22-34(36(37(42)43)30-18-5-4-17-29(30)33)44-31-19-8-6-15-27(31)28-16-7-9-20-32(28)44;/h1-21,23,33-34,36H,22H2;1H/q+1;/p-1
InChIKeyGQAKCRTYHFDLKS-UHFFFAOYSA-M
XLogP6.24
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide?
The IUPAC name of 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide (CID 19974051) is 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide.
What is the SMILES notation for 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide?
The canonical SMILES for 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide is FC(F)(F)c1cccc(-n2c(-c3ccccc3)c[n+]3c2C2c4ccccc4C3CC2n2c3ccccc3c3ccccc32)c1.[Br-].
What is the InChIKey of 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide?
The InChIKey is GQAKCRTYHFDLKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H27F3N3.BrH/c39-38(40,41)25-13-10-14-26(21-25)43-35(24-11-2-1-3-12-24)23-42-33-22-34(36(37(42)43)30-18-5-4-17-29(30)33)44-31-19-8-6-15-27(31)28-16-7-9-20-32(28)44;/h1-21,23,33-34,36H,22H2;1H/q+1;/p-1.
What are the key properties of 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide?
14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide has a molecular weight of 662.55 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide is sourced from PubChem (CID 19974051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).