Question 1

What is the IUPAC name of N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

Accepted Answer

The IUPAC name of N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline (CID 158464219) is N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

Question 2

What is the SMILES notation for N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

Accepted Answer

The canonical SMILES for N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)cc21.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4)cc3)cc2)cc1.c1ccc(-c2cccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c3cccc(-c4ccccc4)c3)c2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.c1ccc(N(c2ccc3sc4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4c3c2)c2cccc3ccccc23)cc1.

Question 3

What is the InChIKey of N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

Accepted Answer

The InChIKey is HFNZEKZKKCURBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2.C54H38N2.C48H32N2S2.C48H34N2.C45H34N2.C44H30N2S/c1-5-13-43(14-6-1)47-21-31-53(32-22-47)61(54-33-23-48(24-34-54)44-15-7-2-8-16-44)55-35-25-49(26-36-55)50-27-37-56(38-28-50)62-59-39-29-51(45-17-9-3-10-18-45)41-57(59)58-42-52(30-40-60(58)62)46-19-11-4-12-20-46;1-4-12-39(13-5-1)42-24-31-48(32-25-42)55(49-33-26-43(27-34-49)40-14-6-2-7-15-40)50-35-28-44(29-36-50)41-20-22-45(23-21-41)46-30-37-54-52(38-46)51-18-10-11-19-53(51)56(54)47-16-8-3-9-17-47;1-3-11-35(12-4-1)49(39-27-29-43-41-15-7-9-17-45(41)51-47(43)31-39)37-23-19-33(20-24-37)34-21-25-38(26-22-34)50(36-13-5-2-6-14-36)40-28-30-44-42-16-8-10-18-46(42)52-48(44)32-40;1-3-13-35(14-4-1)39-17-11-19-43(33-39)49(44-20-12-18-40(34-44)36-15-5-2-6-16-36)41-29-25-37(26-30-41)38-27-31-42(32-28-38)50-47-23-9-7-21-45(47)46-22-8-10-24-48(46)50;1-45(2)41-17-9-6-14-37(41)38-29-28-36(30-42(38)45)46(33-12-4-3-5-13-33)34-24-20-31(21-25-34)32-22-26-35(27-23-32)47-43-18-10-7-15-39(43)40-16-8-11-19-44(40)47;1-3-17-33(18-4-1)45(41-23-11-15-31-13-7-9-21-37(31)41)35-25-27-43-39(29-35)40-30-36(26-28-44(40)47-43)46(34-19-5-2-6-20-34)42-24-12-16-32-14-8-10-22-38(32)42/h1-42H;1-38H;1-32H;1-34H;3-30H,1-2H3;1-30H.

Question 4

What are the key properties of N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

Accepted Answer

N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 4067.25 g/mol, XLogP of 85.32, 42 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 158464219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
PubChem CID	158464219
Molecular Formula	C299H210N12S3
Molecular Weight	4067.25 g/mol
Exact Mass	4063.60
IUPAC Name	N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
SMILES	CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)cc21.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4)cc3)cc2)cc1.c1ccc(-c2cccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c3cccc(-c4ccccc4)c3)c2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.c1ccc(N(c2ccc3sc4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4c3c2)c2cccc3ccccc23)cc1
InChI	InChI=1S/C60H42N2.C54H38N2.C48H32N2S2.C48H34N2.C45H34N2.C44H30N2S/c1-5-13-43(14-6-1)47-21-31-53(32-22-47)61(54-33-23-48(24-34-54)44-15-7-2-8-16-44)55-35-25-49(26-36-55)50-27-37-56(38-28-50)62-59-39-29-51(45-17-9-3-10-18-45)41-57(59)58-42-52(30-40-60(58)62)46-19-11-4-12-20-46;1-4-12-39(13-5-1)42-24-31-48(32-25-42)55(49-33-26-43(27-34-49)40-14-6-2-7-15-40)50-35-28-44(29-36-50)41-20-22-45(23-21-41)46-30-37-54-52(38-46)51-18-10-11-19-53(51)56(54)47-16-8-3-9-17-47;1-3-11-35(12-4-1)49(39-27-29-43-41-15-7-9-17-45(41)51-47(43)31-39)37-23-19-33(20-24-37)34-21-25-38(26-22-34)50(36-13-5-2-6-14-36)40-28-30-44-42-16-8-10-18-46(42)52-48(44)32-40;1-3-13-35(14-4-1)39-17-11-19-43(33-39)49(44-20-12-18-40(34-44)36-15-5-2-6-16-36)41-29-25-37(26-30-41)38-27-31-42(32-28-38)50-47-23-9-7-21-45(47)46-22-8-10-24-48(46)50;1-45(2)41-17-9-6-14-37(41)38-29-28-36(30-42(38)45)46(33-12-4-3-5-13-33)34-24-20-31(21-25-34)32-22-26-35(27-23-32)47-43-18-10-7-15-39(43)40-16-8-11-19-44(40)47;1-3-17-33(18-4-1)45(41-23-11-15-31-13-7-9-21-37(31)41)35-25-27-43-39(29-35)40-30-36(26-28-44(40)47-43)46(34-19-5-2-6-20-34)42-24-12-16-32-14-8-10-22-38(32)42/h1-42H;1-38H;1-32H;1-34H;3-30H,1-2H3;1-30H
InChIKey	HFNZEKZKKCURBR-UHFFFAOYSA-N
XLogP	85.32
TPSA	45.64 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	42
Heavy Atoms	314
Complexity	—

Rule	Value
MW ≤ 500	4067.25
LogP ≤ 5	85.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Molecular Properties

Lipinski Rule of Five

Related Compounds

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