Question 1

What is the IUPAC name of 2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

Accepted Answer

The IUPAC name of 2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 158011889) is 2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Question 2

What is the SMILES notation for 2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

Accepted Answer

The canonical SMILES for 2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1ccc(-c2ccccc2-n2c3ccc(-c4cccc(-c5nncn5C)c4)nc3c3nc(-c4ccc5oc6ccc(-n7c8ccc(-c9cccc(-c%10nncn%10C)c9)cc8c8ncccc87)cc6c5c4)ccc32)n1C.Cn1c(-c2ccccc2)cnc1-c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(-c5ncc(-c6ccccc6)n5C)c4)ccc2n3-c2cc(-c3ncc(-c4ccccc4)s3)c3oc4c(-c5ncc(-c6ccccc6)s5)cc(-c5ncc(-c6ccccc6)s5)cc4c3c2)c1.c1ccc(-n2ccnc2-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4nccn4-c4ccccc4)ccc2n3-c2ccc3oc4ccc(-n5c6ccc(-c7ccccc7-c7nccn7-c7ccccc7)cc6c6cc(-c7ccccc7-c7nccn7-c7ccccc7)ccc65)cc4c3c2)cc1.

Question 3

What is the InChIKey of 2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

Accepted Answer

The InChIKey is FEZLHTNFOOWWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H62N10O.C83H54N8OS3.C63H44N12O/c1-5-21-67(22-6-1)101-53-49-97-93(101)77-33-17-13-29-73(77)63-37-43-87-81(57-63)82-58-64(74-30-14-18-34-78(74)94-98-50-54-102(94)68-23-7-2-8-24-68)38-44-88(82)105(87)71-41-47-91-85(61-71)86-62-72(42-48-92(86)107-91)106-89-45-39-65(75-31-15-19-35-79(75)95-99-51-55-103(95)69-25-9-3-10-26-69)59-83(89)84-60-66(40-46-90(84)106)76-32-16-20-36-80(76)96-100-52-56-104(96)70-27-11-4-12-28-70;1-89-72(51-20-8-3-9-21-51)46-84-79(89)60-32-18-30-56(38-60)58-34-36-70-64(40-58)65-41-59(57-31-19-33-61(39-57)80-85-47-73(90(80)2)52-22-10-4-11-23-52)35-37-71(65)91(70)63-44-67-66-42-62(81-86-48-74(93-81)53-24-12-5-13-25-53)43-68(82-87-49-75(94-82)54-26-14-6-15-27-54)77(66)92-78(67)69(45-63)83-88-50-76(95-83)55-28-16-7-17-29-55;1-37-17-23-51(73(37)4)45-14-5-6-15-52(45)75-55-25-21-49(40-11-8-13-43(31-40)63-70-66-36-72(63)3)67-60(55)61-56(75)26-22-50(68-61)41-19-27-57-46(33-41)47-34-44(20-28-58(47)76-57)74-53-24-18-39(32-48(53)59-54(74)16-9-29-64-59)38-10-7-12-42(30-38)62-69-65-35-71(62)2/h1-62H;3-50H,1-2H3;5-36H,1-4H3.

Question 4

What are the key properties of 2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

Accepted Answer

2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 3632.35 g/mol, XLogP of 60.25, 35 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 158011889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID	158011889
Molecular Formula	C242H160N30O3S3
Molecular Weight	3632.35 g/mol
Exact Mass	3629.25
IUPAC Name	2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole;9-[8-[3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]-3,6-bis[2-(1-phenylimidazol-2-yl)phenyl]carbazole;8-[2-(1,5-dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES	Cc1ccc(-c2ccccc2-n2c3ccc(-c4cccc(-c5nncn5C)c4)nc3c3nc(-c4ccc5oc6ccc(-n7c8ccc(-c9cccc(-c%10nncn%10C)c9)cc8c8ncccc87)cc6c5c4)ccc32)n1C.Cn1c(-c2ccccc2)cnc1-c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(-c5ncc(-c6ccccc6)n5C)c4)ccc2n3-c2cc(-c3ncc(-c4ccccc4)s3)c3oc4c(-c5ncc(-c6ccccc6)s5)cc(-c5ncc(-c6ccccc6)s5)cc4c3c2)c1.c1ccc(-n2ccnc2-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4nccn4-c4ccccc4)ccc2n3-c2ccc3oc4ccc(-n5c6ccc(-c7ccccc7-c7nccn7-c7ccccc7)cc6c6cc(-c7ccccc7-c7nccn7-c7ccccc7)ccc65)cc4c3c2)cc1
InChI	InChI=1S/C96H62N10O.C83H54N8OS3.C63H44N12O/c1-5-21-67(22-6-1)101-53-49-97-93(101)77-33-17-13-29-73(77)63-37-43-87-81(57-63)82-58-64(74-30-14-18-34-78(74)94-98-50-54-102(94)68-23-7-2-8-24-68)38-44-88(82)105(87)71-41-47-91-85(61-71)86-62-72(42-48-92(86)107-91)106-89-45-39-65(75-31-15-19-35-79(75)95-99-51-55-103(95)69-25-9-3-10-26-69)59-83(89)84-60-66(40-46-90(84)106)76-32-16-20-36-80(76)96-100-52-56-104(96)70-27-11-4-12-28-70;1-89-72(51-20-8-3-9-21-51)46-84-79(89)60-32-18-30-56(38-60)58-34-36-70-64(40-58)65-41-59(57-31-19-33-61(39-57)80-85-47-73(90(80)2)52-22-10-4-11-23-52)35-37-71(65)91(70)63-44-67-66-42-62(81-86-48-74(93-81)53-24-12-5-13-25-53)43-68(82-87-49-75(94-82)54-26-14-6-15-27-54)77(66)92-78(67)69(45-63)83-88-50-76(95-83)55-28-16-7-17-29-55;1-37-17-23-51(73(37)4)45-14-5-6-15-52(45)75-55-25-21-49(40-11-8-13-43(31-40)63-70-66-36-72(63)3)67-60(55)61-56(75)26-22-50(68-61)41-19-27-57-46(33-41)47-34-44(20-28-58(47)76-57)74-53-24-18-39(32-48(53)59-54(74)16-9-29-64-59)38-10-7-12-42(30-38)62-69-65-35-71(62)2/h1-62H;3-50H,1-2H3;5-36H,1-4H3
InChIKey	FEZLHTNFOOWWFO-UHFFFAOYSA-N
XLogP	60.25
TPSA	314.68 Å²
H-Bond Donors
H-Bond Acceptors	36
Rotatable Bonds	35
Heavy Atoms	278
Complexity	—

Rule	Value
MW ≤ 500	3632.35
LogP ≤ 5	60.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

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