Question 1

What is the IUPAC name of 3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?

Accepted Answer

The IUPAC name of 3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole (CID 158542995) is 3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole.

Question 2

What is the SMILES notation for 3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?

Accepted Answer

The canonical SMILES for 3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc21.N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)ccc32)cc1.c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)c4)c3)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)ccc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)ccc43)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccccc4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc2c(c1)sc1cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6sc7ccccc7c56)ccc43)c12.

Question 3

What is the InChIKey of 3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?

Accepted Answer

The InChIKey is HOTIZLGGPGSIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3.C54H34N2O.C48H31N3.C48H28N2S2.C48H32N2.C45H32N2.C43H25N3S.C42H27N/c1-4-14-40(15-5-1)55-49-22-12-10-20-43(49)45-32-36(24-28-51(45)55)38-26-30-53-47(34-38)48-35-39(27-31-54(48)57(53)42-18-8-3-9-19-42)37-25-29-52-46(33-37)44-21-11-13-23-50(44)56(52)41-16-6-2-7-17-41;1-2-10-35(11-3-1)36-18-25-41(26-19-36)55-49-15-7-4-12-43(49)46-32-39(22-29-51(46)55)40-23-30-52-47(33-40)44-13-5-8-16-50(44)56(52)42-27-20-37(21-28-42)38-24-31-54-48(34-38)45-14-6-9-17-53(45)57-54;1-3-13-34(14-4-1)49-43-20-10-7-17-37(43)40-29-32(23-26-46(40)49)33-24-27-47-41(30-33)38-18-8-12-22-45(38)51(47)36-25-28-48-42(31-36)39-19-9-11-21-44(39)50(48)35-15-5-2-6-16-35;1-5-15-37-31(11-1)35-27-29(23-25-39(35)49(37)41-17-9-21-45-47(41)33-13-3-7-19-43(33)51-45)30-24-26-40-36(28-30)32-12-2-6-16-38(32)50(40)42-18-10-22-46-48(42)34-14-4-8-20-44(34)52-46;1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34;1-45(2)39-17-9-6-14-33(39)34-23-22-32(28-40(34)45)47-42-19-11-8-16-36(42)38-27-30(21-25-44(38)47)29-20-24-43-37(26-29)35-15-7-10-18-41(35)46(43)31-12-4-3-5-13-31;44-26-27-16-20-30(21-17-27)45-37-12-4-1-8-31(37)35-24-28(18-22-39(35)45)29-19-23-40-36(25-29)32-9-2-5-13-38(32)46(40)41-14-7-11-34-33-10-3-6-15-42(33)47-43(34)41;1-2-9-28(10-3-1)29-19-21-30(22-20-29)31-11-6-12-32(25-31)33-13-7-14-34(26-33)35-23-24-41-39(27-35)38-17-8-16-37-36-15-4-5-18-40(36)43(41)42(37)38/h1-35H;1-34H;1-31H;1-28H;1-32H;3-28H,1-2H3;1-25H;1-27H.

Question 4

What are the key properties of 3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole?

Accepted Answer

3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 5198.48 g/mol, XLogP of 104.05, 32 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 158542995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
PubChem CID	158542995
Molecular Formula	C382H244N18OS3
Molecular Weight	5198.48 g/mol
Exact Mass	5193.88
IUPAC Name	3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
SMILES	CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc21.N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)ccc32)cc1.c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)c4)c3)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)ccc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)ccc43)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccccc4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.c1ccc2c(c1)sc1cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6sc7ccccc7c56)ccc43)c12
InChI	InChI=1S/C54H35N3.C54H34N2O.C48H31N3.C48H28N2S2.C48H32N2.C45H32N2.C43H25N3S.C42H27N/c1-4-14-40(15-5-1)55-49-22-12-10-20-43(49)45-32-36(24-28-51(45)55)38-26-30-53-47(34-38)48-35-39(27-31-54(48)57(53)42-18-8-3-9-19-42)37-25-29-52-46(33-37)44-21-11-13-23-50(44)56(52)41-16-6-2-7-17-41;1-2-10-35(11-3-1)36-18-25-41(26-19-36)55-49-15-7-4-12-43(49)46-32-39(22-29-51(46)55)40-23-30-52-47(33-40)44-13-5-8-16-50(44)56(52)42-27-20-37(21-28-42)38-24-31-54-48(34-38)45-14-6-9-17-53(45)57-54;1-3-13-34(14-4-1)49-43-20-10-7-17-37(43)40-29-32(23-26-46(40)49)33-24-27-47-41(30-33)38-18-8-12-22-45(38)51(47)36-25-28-48-42(31-36)39-19-9-11-21-44(39)50(48)35-15-5-2-6-16-35;1-5-15-37-31(11-1)35-27-29(23-25-39(35)49(37)41-17-9-21-45-47(41)33-13-3-7-19-43(33)51-45)30-24-26-40-36(28-30)32-12-2-6-16-38(32)50(40)42-18-10-22-46-48(42)34-14-4-8-20-44(34)52-46;1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34;1-45(2)39-17-9-6-14-33(39)34-23-22-32(28-40(34)45)47-42-19-11-8-16-36(42)38-27-30(21-25-44(38)47)29-20-24-43-37(26-29)35-15-7-10-18-41(35)46(43)31-12-4-3-5-13-31;44-26-27-16-20-30(21-17-27)45-37-12-4-1-8-31(37)35-24-28(18-22-39(35)45)29-19-23-40-36(25-29)32-9-2-5-13-38(32)46(40)41-14-7-11-34-33-10-3-6-15-42(33)47-43(34)41;1-2-9-28(10-3-1)29-19-21-30(22-20-29)31-11-6-12-32(25-31)33-13-7-14-34(26-33)35-23-24-41-39(27-35)38-17-8-16-37-36-15-4-5-18-40(36)43(41)42(37)38/h1-35H;1-34H;1-31H;1-28H;1-32H;3-28H,1-2H3;1-25H;1-27H
InChIKey	HOTIZLGGPGSIOW-UHFFFAOYSA-N
XLogP	104.05
TPSA	120.22 Å²
H-Bond Donors
H-Bond Acceptors	22
Rotatable Bonds	32
Heavy Atoms	404
Complexity	—

Rule	Value
MW ≤ 500	5198.48
LogP ≤ 5	104.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions