12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole

C64H36N4S — CID 159887373

IUPAC12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1cc2cc(c1)-c1ccccc1-c1ccc3c(c1)-c1c(cccc1C31c3ccccc3-c3ccccc31)-c1nc-2nc(-c2ccccc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)n1
InChIInChI=1S/C64H36N4S/c1-2-18-41-38-31-34-53-50(36-38)58-49(24-14-27-54(58)64(53)51-25-8-3-19-42(51)43-20-4-9-26-52(43)64)63-66-61(39-16-13-15-37(35-39)40(41)17-1)65-62(67-63)48-23-6-11-29-56(48)68-55-28-10-5-21-44(55)46-32-33-47-45-22-7-12-30-57(45)69-60(47)59(46)68/h1-36H
InChIKeySMFSHIZEJLFGNH-UHFFFAOYSA-N
MW893.09 g/mol
LogP16.33
Rot. Bonds2

About 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole

12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 159887373) has the molecular formula C64H36N4S and a molecular weight of 893.09 g/mol. Its IUPAC name is 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID159887373
Molecular FormulaC64H36N4S
Molecular Weight893.09 g/mol
Exact Mass892.27
IUPAC Name12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1cc2cc(c1)-c1ccccc1-c1ccc3c(c1)-c1c(cccc1C31c3ccccc3-c3ccccc31)-c1nc-2nc(-c2ccccc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)n1
InChIInChI=1S/C64H36N4S/c1-2-18-41-38-31-34-53-50(36-38)58-49(24-14-27-54(58)64(53)51-25-8-3-19-42(51)43-20-4-9-26-52(43)64)63-66-61(39-16-13-15-37(35-39)40(41)17-1)65-62(67-63)48-23-6-11-29-56(48)68-55-28-10-5-21-44(55)46-32-33-47-45-22-7-12-30-57(45)69-60(47)59(46)68/h1-36H
InChIKeySMFSHIZEJLFGNH-UHFFFAOYSA-N
XLogP16.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.09
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole 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'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481686
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(4-phenylphenyl)-1,3,5-triazine;4'-[4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 167545940
12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 164953755
5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-3'-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481757
9-[2-[4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167276198
2-dibenzothiophen-3-yl-4-phenyl-6-[4'-[7-(4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene]-4-yl]-1,3,5-triazine
CID 163446984
12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 153459604
2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 146669947
12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 155160183
9-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-dibenzofuran-1-ylcarbazole;2-dibenzofuran-1-yl-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole;2-dibenzofuran-1-yl-9-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 157243417
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 164956624

Frequently Asked Questions

What is the IUPAC name of 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole (CID 159887373) is 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole is c1cc2cc(c1)-c1ccccc1-c1ccc3c(c1)-c1c(cccc1C31c3ccccc3-c3ccccc31)-c1nc-2nc(-c2ccccc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)n1.
What is the InChIKey of 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is SMFSHIZEJLFGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N4S/c1-2-18-41-38-31-34-53-50(36-38)58-49(24-14-27-54(58)64(53)51-25-8-3-19-42(51)43-20-4-9-26-52(43)64)63-66-61(39-16-13-15-37(35-39)40(41)17-1)65-62(67-63)48-23-6-11-29-56(48)68-55-28-10-5-21-44(55)46-32-33-47-45-22-7-12-30-57(45)69-60(47)59(46)68/h1-36H.
What are the key properties of 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole?
12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 893.09 g/mol, XLogP of 16.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 159887373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).