N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine

C78H45N3O2S2 — CID 146376548

IUPACN-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(-c3cc4c5ccccc5oc4c4c3c3cccc5c6c(-c7ccc(N(c8ccccc8)c8cccc9c8sc8ccccc89)cc7)cc7c8ccccc8oc7c6n4c35)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C78H45N3O2S2/c1-3-18-48(19-4-1)79(64-30-16-26-56-54-24-9-13-34-68(54)84-77(56)64)50-40-36-46(37-41-50)60-44-62-52-22-7-11-32-66(52)82-75(62)73-70(60)58-28-15-29-59-71-61(45-63-53-23-8-12-33-67(53)83-76(63)74(71)81(73)72(58)59)47-38-42-51(43-39-47)80(49-20-5-2-6-21-49)65-31-17-27-57-55-25-10-14-35-69(55)85-78(57)65/h1-45H
InChIKeyGDBGLPQTCHGVPK-UHFFFAOYSA-N
MW1120.37 g/mol
LogP23.64
Rot. Bonds8

About N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine

N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine (PubChem CID 146376548) has the molecular formula C78H45N3O2S2 and a molecular weight of 1120.37 g/mol. Its IUPAC name is N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine
PubChem CID146376548
Molecular FormulaC78H45N3O2S2
Molecular Weight1120.37 g/mol
Exact Mass1119.30
IUPAC NameN-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(-c3cc4c5ccccc5oc4c4c3c3cccc5c6c(-c7ccc(N(c8ccccc8)c8cccc9c8sc8ccccc89)cc7)cc7c8ccccc8oc7c6n4c35)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C78H45N3O2S2/c1-3-18-48(19-4-1)79(64-30-16-26-56-54-24-9-13-34-68(54)84-77(56)64)50-40-36-46(37-41-50)60-44-62-52-22-7-11-32-66(52)82-75(62)73-70(60)58-28-15-29-59-71-61(45-63-53-23-8-12-33-67(53)83-76(63)74(71)81(73)72(58)59)47-38-42-51(43-39-47)80(49-20-5-2-6-21-49)65-31-17-27-57-55-25-10-14-35-69(55)85-78(57)65/h1-45H
InChIKeyGDBGLPQTCHGVPK-UHFFFAOYSA-N
XLogP23.64
TPSA37.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.37
LogP ≤ 523.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine with MolForge

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Related Compounds

N-[3-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 177084663
N-[4-(2-phenyldibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 140919317
N-[3-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 177084667
N-dibenzothiophen-4-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163662266
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 167132636
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine
CID 164972461
N-(3-dibenzofuran-4-ylphenyl)-N-(4-dibenzofuran-1-ylphenyl)dibenzothiophen-4-amine
CID 164955400
13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
CID 146375950
N-dibenzothiophen-4-yl-3-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171435470
4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 146550866
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 159533603
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-2-yl)phenyl]dibenzofuran-4-amine
CID 154605617

Frequently Asked Questions

What is the IUPAC name of N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine (CID 146376548) is N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine is c1ccc(N(c2ccc(-c3cc4c5ccccc5oc4c4c3c3cccc5c6c(-c7ccc(N(c8ccccc8)c8cccc9c8sc8ccccc89)cc7)cc7c8ccccc8oc7c6n4c35)cc2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The InChIKey is GDBGLPQTCHGVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H45N3O2S2/c1-3-18-48(19-4-1)79(64-30-16-26-56-54-24-9-13-34-68(54)84-77(56)64)50-40-36-46(37-41-50)60-44-62-52-22-7-11-32-66(52)82-75(62)73-70(60)58-28-15-29-59-71-61(45-63-53-23-8-12-33-67(53)83-76(63)74(71)81(73)72(58)59)47-38-42-51(43-39-47)80(49-20-5-2-6-21-49)65-31-17-27-57-55-25-10-14-35-69(55)85-78(57)65/h1-45H.
What are the key properties of N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine has a molecular weight of 1120.37 g/mol, XLogP of 23.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[21-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaen-13-yl]phenyl]-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 146376548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).