12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole

C174H98F9N13S2 — CID 162132488

IUPAC12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/2C62H36F3N5.C50H26F3N3S2/c1-66-39-18-16-17-38(35-39)48-36-57(70-51-28-13-9-24-43(51)45-32-34-55-59(61(45)70)47-26-11-15-30-53(47)68(55)41-21-6-3-7-22-41)49(62(63,64)65)37-56(48)69-50-27-12-8-23-42(50)44-31-33-54-58(60(44)69)46-25-10-14-29-52(46)67(54)40-19-4-2-5-20-40;63-62(64,65)51-36-56(69-54-28-13-9-24-44(54)48-32-30-46-42-22-7-11-26-52(42)67(58(46)60(48)69)40-18-3-1-4-19-40)50(39-17-15-16-38(34-39)37-66)35-57(51)70-55-29-14-10-25-45(55)49-33-31-47-43-23-8-12-27-53(43)68(59(47)61(49)70)41-20-5-2-6-21-41;1-54-29-12-10-11-28(25-29)38-26-43(56-41-18-7-3-14-31(41)35-22-24-37-33-16-5-9-20-45(33)58-49(37)47(35)56)39(50(51,52)53)27-42(38)55-40-17-6-2-13-30(40)34-21-23-36-32-15-4-8-19-44(32)57-48(36)46(34)55/h2-37H;1-36H;2-27H
InChIKeyZIVPUWAFCJNJJA-UHFFFAOYSA-N
MW2605.90 g/mol
LogP49.80
Rot. Bonds13

About 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole

12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole (PubChem CID 162132488) has the molecular formula C174H98F9N13S2 and a molecular weight of 2605.90 g/mol. Its IUPAC name is 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
PubChem CID162132488
Molecular FormulaC174H98F9N13S2
Molecular Weight2605.90 g/mol
Exact Mass2603.74
IUPAC Name12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/2C62H36F3N5.C50H26F3N3S2/c1-66-39-18-16-17-38(35-39)48-36-57(70-51-28-13-9-24-43(51)45-32-34-55-59(61(45)70)47-26-11-15-30-53(47)68(55)41-21-6-3-7-22-41)49(62(63,64)65)37-56(48)69-50-27-12-8-23-42(50)44-31-33-54-58(60(44)69)46-25-10-14-29-52(46)67(54)40-19-4-2-5-20-40;63-62(64,65)51-36-56(69-54-28-13-9-24-44(54)48-32-30-46-42-22-7-11-26-52(42)67(58(46)60(48)69)40-18-3-1-4-19-40)50(39-17-15-16-38(34-39)37-66)35-57(51)70-55-29-14-10-25-45(55)49-33-31-47-43-23-8-12-27-53(43)68(59(47)61(49)70)41-20-5-2-6-21-41;1-54-29-12-10-11-28(25-29)38-26-43(56-41-18-7-3-14-31(41)35-22-24-37-33-16-5-9-20-45(33)58-49(37)47(35)56)39(50(51,52)53)27-42(38)55-40-17-6-2-13-30(40)34-21-23-36-32-15-4-8-19-44(32)57-48(36)46(34)55/h2-37H;1-36H;2-27H
InChIKeyZIVPUWAFCJNJJA-UHFFFAOYSA-N
XLogP49.80
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002605.90
LogP ≤ 549.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole with MolForge

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Related Compounds

3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656610
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377796
12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 155646868
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile
CID 153462829
3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 159791827
5,12-bis(3-dibenzothiophen-4-ylphenyl)indolo[3,2-c]carbazole
CID 172515282
3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 167107914
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822804
5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139339793

Frequently Asked Questions

What is the IUPAC name of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole?
The IUPAC name of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole (CID 162132488) is 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole is N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1.[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1.
What is the InChIKey of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole?
The InChIKey is ZIVPUWAFCJNJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C62H36F3N5.C50H26F3N3S2/c1-66-39-18-16-17-38(35-39)48-36-57(70-51-28-13-9-24-43(51)45-32-34-55-59(61(45)70)47-26-11-15-30-53(47)68(55)41-21-6-3-7-22-41)49(62(63,64)65)37-56(48)69-50-27-12-8-23-42(50)44-31-33-54-58(60(44)69)46-25-10-14-29-52(46)67(54)40-19-4-2-5-20-40;63-62(64,65)51-36-56(69-54-28-13-9-24-44(54)48-32-30-46-42-22-7-11-26-52(42)67(58(46)60(48)69)40-18-3-1-4-19-40)50(39-17-15-16-38(34-39)37-66)35-57(51)70-55-29-14-10-25-45(55)49-33-31-47-43-23-8-12-27-53(43)68(59(47)61(49)70)41-20-5-2-6-21-41;1-54-29-12-10-11-28(25-29)38-26-43(56-41-18-7-3-14-31(41)35-22-24-37-33-16-5-9-20-45(33)58-49(37)47(35)56)39(50(51,52)53)27-42(38)55-40-17-6-2-13-30(40)34-21-23-36-32-15-4-8-19-44(32)57-48(36)46(34)55/h2-37H;1-36H;2-27H.
What are the key properties of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole?
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole has a molecular weight of 2605.90 g/mol, XLogP of 49.80, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;3-[2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;12-[2-(3-isocyanophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 162132488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).