25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

C63H41N3S — CID 118634488

IUPAC25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3sc1c1c2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C63H41N3S/c1-63(2)50-23-11-6-21-46(50)57-58-49-37-39(29-35-55(49)66(40-16-4-3-5-17-40)61(58)62-59(60(57)63)47-22-10-15-27-56(47)67-62)38-28-34-54-48(36-38)45-20-9-14-26-53(45)65(54)42-32-30-41(31-33-42)64-51-24-12-7-18-43(51)44-19-8-13-25-52(44)64/h3-37H,1-2H3
InChIKeyJVQMZBFZMXTOON-UHFFFAOYSA-N
MW872.11 g/mol
LogP17.32
Rot. Bonds4

About 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (PubChem CID 118634488) has the molecular formula C63H41N3S and a molecular weight of 872.11 g/mol. Its IUPAC name is 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
PubChem CID118634488
Molecular FormulaC63H41N3S
Molecular Weight872.11 g/mol
Exact Mass871.30
IUPAC Name25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3sc1c1c2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C63H41N3S/c1-63(2)50-23-11-6-21-46(50)57-58-49-37-39(29-35-55(49)66(40-16-4-3-5-17-40)61(58)62-59(60(57)63)47-22-10-15-27-56(47)67-62)38-28-34-54-48(36-38)45-20-9-14-26-53(45)65(54)42-32-30-41(31-33-42)64-51-24-12-7-18-43(51)44-19-8-13-25-52(44)64/h3-37H,1-2H3
InChIKeyJVQMZBFZMXTOON-UHFFFAOYSA-N
XLogP17.32
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.11
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene with MolForge

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Related Compounds

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634836
21-(7-dibenzothiophen-4-yldibenzofuran-4-yl)-9,9-dimethyl-18-oxa-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9,9-dimethyl-21-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-18-oxa-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9,9-dimethyl-21-phenyl-25-(9-phenylcarbazol-3-yl)-18-oxa-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 159639946
3-[9-[4-[4,4-dimethyl-1-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]indeno[1,2-c]thiophen-3-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 167352736
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635199
18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635410
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634678
N,N-bis(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-amine
CID 138484969
3-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-9-yl)-9-phenylcarbazole
CID 118099081
1-dibenzothiophen-4-yl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121323828
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099001
7,7-dimethyl-5-phenyl-2-[9-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
CID 134516493
8-(4-carbazol-9-ylphenyl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121274991

Frequently Asked Questions

What is the IUPAC name of 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The IUPAC name of 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (CID 118634488) is 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.
What is the SMILES notation for 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The canonical SMILES for 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is CC1(C)c2ccccc2-c2c1c1c3ccccc3sc1c1c2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2n1-c1ccccc1.
What is the InChIKey of 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The InChIKey is JVQMZBFZMXTOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3S/c1-63(2)50-23-11-6-21-46(50)57-58-49-37-39(29-35-55(49)66(40-16-4-3-5-17-40)61(58)62-59(60(57)63)47-22-10-15-27-56(47)67-62)38-28-34-54-48(36-38)45-20-9-14-26-53(45)65(54)42-32-30-41(31-33-42)64-51-24-12-7-18-43(51)44-19-8-13-25-52(44)64/h3-37H,1-2H3.
What are the key properties of 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene has a molecular weight of 872.11 g/mol, XLogP of 17.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is sourced from PubChem (CID 118634488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).