7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene

C57H39N3S — CID 170651984

IUPAC7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
SMILESCC1(C)c2ccc3cc2-c2cc(ccc21)N(c1ccc2c4ccccc4n(-c4ccccc4)c2c1)c1cccc(c1)-c1cccc(c1)N3c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C57H39N3S/c1-57(2)51-28-24-41-32-49(51)50-33-42(25-29-52(50)57)59(44-23-27-48-47-19-7-9-21-55(47)61-56(48)35-44)40-17-11-13-37(31-40)36-12-10-16-39(30-36)58(41)43-22-26-46-45-18-6-8-20-53(45)60(54(46)34-43)38-14-4-3-5-15-38/h3-35H,1-2H3
InChIKeyWPRIUUAKYKWRNP-UHFFFAOYSA-N
MW798.03 g/mol
LogP16.38
Rot. Bonds3

About 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene

7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene (PubChem CID 170651984) has the molecular formula C57H39N3S and a molecular weight of 798.03 g/mol. Its IUPAC name is 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene.

Molecular Properties

Compound Name7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
PubChem CID170651984
Molecular FormulaC57H39N3S
Molecular Weight798.03 g/mol
Exact Mass797.29
IUPAC Name7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
SMILESCC1(C)c2ccc3cc2-c2cc(ccc21)N(c1ccc2c4ccccc4n(-c4ccccc4)c2c1)c1cccc(c1)-c1cccc(c1)N3c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C57H39N3S/c1-57(2)51-28-24-41-32-49(51)50-33-42(25-29-52(50)57)59(44-23-27-48-47-19-7-9-21-55(47)61-56(48)35-44)40-17-11-13-37(31-40)36-12-10-16-39(30-36)58(41)43-22-26-46-45-18-6-8-20-53(45)60(54(46)34-43)38-14-4-3-5-15-38/h3-35H,1-2H3
InChIKeyWPRIUUAKYKWRNP-UHFFFAOYSA-N
XLogP16.38
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene 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

24,24-dimethyl-7-(9-phenylcarbazol-2-yl)-18-(9-phenylcarbazol-3-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170652127
24,24-dimethyl-7-(9-phenylcarbazol-2-yl)-18-(9-phenylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170652109
7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170652093
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
2-(3-carbazol-9-ylphenyl)-9-dibenzothiophen-3-ylcarbazole
CID 118392029
24,24-dimethyl-7-(9-naphthalen-1-ylcarbazol-3-yl)-18-(9-phenylcarbazol-3-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651791
7,18-bis(9-phenylcarbazol-2-yl)-7,18-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene
CID 170651750
24,24-dimethyl-7,18-bis(9-phenylcarbazol-1-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651849
7-dibenzothiophen-3-yl-18-(9-naphthalen-1-ylcarbazol-2-yl)-7,18-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene
CID 170651946
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;7,7-dimethyl-5-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 161187955
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 169014751
3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099006

Frequently Asked Questions

What is the IUPAC name of 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?
The IUPAC name of 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene (CID 170651984) is 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene.
What is the SMILES notation for 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?
The canonical SMILES for 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene is CC1(C)c2ccc3cc2-c2cc(ccc21)N(c1ccc2c4ccccc4n(-c4ccccc4)c2c1)c1cccc(c1)-c1cccc(c1)N3c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?
The InChIKey is WPRIUUAKYKWRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3S/c1-57(2)51-28-24-41-32-49(51)50-33-42(25-29-52(50)57)59(44-23-27-48-47-19-7-9-21-55(47)61-56(48)35-44)40-17-11-13-37(31-40)36-12-10-16-39(30-36)58(41)43-22-26-46-45-18-6-8-20-53(45)60(54(46)34-43)38-14-4-3-5-15-38/h3-35H,1-2H3.
What are the key properties of 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene?
7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene has a molecular weight of 798.03 g/mol, XLogP of 16.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-phenylcarbazol-2-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene is sourced from PubChem (CID 170651984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).