5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C137H90F6N22S2 — CID 138554854

IUPAC5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESC=C/C(=C\C=C/Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3-c3cc(C(F)(F)F)ccc3-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)c1)c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2-c2cc(C(F)(F)F)ccc2-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1
InChIInChI=1S/C137H90F6N22S2/c1-10-82(30-18-17-28-81-29-27-35-85(64-81)133-157-128(84-33-15-12-16-34-84)160-135(161-133)99-53-51-93(163-110-40-23-19-38-100(110)122-118(163)62-54-96-94-36-21-25-42-120(94)166-124(96)122)72-103(99)109-70-91(137(141,142)143)49-61-117(109)165-111-41-24-20-39-101(111)123-119(165)63-55-97-95-37-22-26-43-121(95)167-125(97)123)126-156-127(83-31-13-11-14-32-83)159-134(158-126)98-52-50-92(162-112-56-44-86(129-148-73(2)144-74(3)149-129)65-104(112)105-66-87(45-57-113(105)162)130-150-75(4)145-76(5)151-130)71-102(98)108-69-90(136(138,139)140)48-60-116(108)164-114-58-46-88(131-152-77(6)146-78(7)153-131)67-106(114)107-68-89(47-59-115(107)164)132-154-79(8)147-80(9)155-132/h10-27,29-72H,1,28H2,2-9H3/b18-17-,82-30+
InChIKeyCPOQMNUEBUIJFS-GQFZPHJKSA-N
MW2222.50 g/mol
LogP34.13
Rot. Bonds20

About 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 138554854) has the molecular formula C137H90F6N22S2 and a molecular weight of 2222.50 g/mol. Its IUPAC name is 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID138554854
Molecular FormulaC137H90F6N22S2
Molecular Weight2222.50 g/mol
Exact Mass2220.71
IUPAC Name5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESC=C/C(=C\C=C/Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3-c3cc(C(F)(F)F)ccc3-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)c1)c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2-c2cc(C(F)(F)F)ccc2-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1
InChIInChI=1S/C137H90F6N22S2/c1-10-82(30-18-17-28-81-29-27-35-85(64-81)133-157-128(84-33-15-12-16-34-84)160-135(161-133)99-53-51-93(163-110-40-23-19-38-100(110)122-118(163)62-54-96-94-36-21-25-42-120(94)166-124(96)122)72-103(99)109-70-91(137(141,142)143)49-61-117(109)165-111-41-24-20-39-101(111)123-119(165)63-55-97-95-37-22-26-43-121(95)167-125(97)123)126-156-127(83-31-13-11-14-32-83)159-134(158-126)98-52-50-92(162-112-56-44-86(129-148-73(2)144-74(3)149-129)65-104(112)105-66-87(45-57-113(105)162)130-150-75(4)145-76(5)151-130)71-102(98)108-69-90(136(138,139)140)48-60-116(108)164-114-58-46-88(131-152-77(6)146-78(7)153-131)67-106(114)107-68-89(47-59-115(107)164)132-154-79(8)147-80(9)155-132/h10-27,29-72H,1,28H2,2-9H3/b18-17-,82-30+
InChIKeyCPOQMNUEBUIJFS-GQFZPHJKSA-N
XLogP34.13
TPSA251.74 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002222.50
LogP ≤ 534.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 138554854) is 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is C=C/C(=C\C=C/Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3-c3cc(C(F)(F)F)ccc3-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)c1)c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2-c2cc(C(F)(F)F)ccc2-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1.
What is the InChIKey of 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is CPOQMNUEBUIJFS-GQFZPHJKSA-N. The full InChI is InChI=1S/C137H90F6N22S2/c1-10-82(30-18-17-28-81-29-27-35-85(64-81)133-157-128(84-33-15-12-16-34-84)160-135(161-133)99-53-51-93(163-110-40-23-19-38-100(110)122-118(163)62-54-96-94-36-21-25-42-120(94)166-124(96)122)72-103(99)109-70-91(137(141,142)143)49-61-117(109)165-111-41-24-20-39-101(111)123-119(165)63-55-97-95-37-22-26-43-121(95)167-125(97)123)126-156-127(83-31-13-11-14-32-83)159-134(158-126)98-52-50-92(162-112-56-44-86(129-148-73(2)144-74(3)149-129)65-104(112)105-66-87(45-57-113(105)162)130-150-75(4)145-76(5)151-130)71-102(98)108-69-90(136(138,139)140)48-60-116(108)164-114-58-46-88(131-152-77(6)146-78(7)153-131)67-106(114)107-68-89(47-59-115(107)164)132-154-79(8)147-80(9)155-132/h10-27,29-72H,1,28H2,2-9H3/b18-17-,82-30+.
What are the key properties of 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 2222.50 g/mol, XLogP of 34.13, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[3-[(2Z,4E)-5-[4-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]hepta-2,4,6-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 138554854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).