29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene

C44H22F2N2OS — CID 130382005

IUPAC29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene
SMILESFc1ccc2c(c1)oc1cc3ccc4cc5sc6cc(F)ccc6c5c5c4c3c(c12)n5-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H22F2N2OS/c45-25-11-17-31-35(21-25)49-36-19-23-9-10-24-20-38-42(32-18-12-26(46)22-37(32)50-38)44-40(24)39(23)43(41(31)36)48(44)28-15-13-27(14-16-28)47-33-7-3-1-5-29(33)30-6-2-4-8-34(30)47/h1-22H
InChIKeyRJGHKKDYUPCFIW-UHFFFAOYSA-N
MW664.74 g/mol
LogP13.02
Rot. Bonds2

About 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene

29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene (PubChem CID 130382005) has the molecular formula C44H22F2N2OS and a molecular weight of 664.74 g/mol. Its IUPAC name is 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene.

Molecular Properties

Compound Name29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene
PubChem CID130382005
Molecular FormulaC44H22F2N2OS
Molecular Weight664.74 g/mol
Exact Mass664.14
IUPAC Name29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene
SMILESFc1ccc2c(c1)oc1cc3ccc4cc5sc6cc(F)ccc6c5c5c4c3c(c12)n5-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H22F2N2OS/c45-25-11-17-31-35(21-25)49-36-19-23-9-10-24-20-38-42(32-18-12-26(46)22-37(32)50-38)44-40(24)39(23)43(41(31)36)48(44)28-15-13-27(14-16-28)47-33-7-3-1-5-29(33)30-6-2-4-8-34(30)47/h1-22H
InChIKeyRJGHKKDYUPCFIW-UHFFFAOYSA-N
XLogP13.02
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[9-(8-Fluorodibenzofuran-2-yl)carbazol-3-yl]-9-(8-fluorodibenzothiophen-2-yl)carbazole
CID 58511007
N,N-bis(2-fluorophenyl)-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzofuran-3-amine
CID 121474118
11-[6-(2,3,5,6-Tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
CID 122435450
6,21-Difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene
CID 130381643
11-[4-[2-[2,4,6-Tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 135252636
2-([1]Benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 137382181
2,5-Bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386826
2,5-Bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137393394
4-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-[2-[3-[5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-cyanophenyl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-g]carbazol-3-yl]-[1]benzofuro[3,2-c]carbazol-5-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499590
N-dibenzofuran-1-yl-N-dibenzothiophen-4-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138716829
N-dibenzofuran-1-yl-N-dibenzothiophen-2-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138716830
N-dibenzothiophen-3-yl-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]dibenzofuran-1-amine
CID 138716840

Frequently Asked Questions

What is the IUPAC name of 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene?
The IUPAC name of 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene (CID 130382005) is 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene.
What is the SMILES notation for 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene?
The canonical SMILES for 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene is Fc1ccc2c(c1)oc1cc3ccc4cc5sc6cc(F)ccc6c5c5c4c3c(c12)n5-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene?
The InChIKey is RJGHKKDYUPCFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22F2N2OS/c45-25-11-17-31-35(21-25)49-36-19-23-9-10-24-20-38-42(32-18-12-26(46)22-37(32)50-38)44-40(24)39(23)43(41(31)36)48(44)28-15-13-27(14-16-28)47-33-7-3-1-5-29(33)30-6-2-4-8-34(30)47/h1-22H.
What are the key properties of 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene?
29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene has a molecular weight of 664.74 g/mol, XLogP of 13.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(4-carbazol-9-ylphenyl)-6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene is sourced from PubChem (CID 130382005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).