3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine

C134H124N4O4S — CID 139426902

IUPAC3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
SMILESC=Cc1ccc(OCCCCOCc2ccc(N(c3ccc(CCCCCC)cc3)c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)sc7cc(N(c9ccccc9)c9ccc(-c%10ccc(-c%11ccc(-c%12ccc(N(c%13ccc(CCCCCC)cc%13)c%13ccc(COCCCCOc%14ccc(C=C)cc%14)cc%13)cc%12)cc%11)cc%10)cc9)ccc78)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C134H124N4O4S/c1-5-9-11-15-25-101-31-67-119(68-32-101)135(121-71-35-103(36-72-121)97-139-91-21-23-93-141-129-85-39-99(7-3)40-86-129)123-75-59-113(60-76-123)109-51-43-105(44-52-109)107-47-55-111(56-48-107)115-63-79-125(80-64-115)137(117-27-17-13-18-28-117)127-83-89-131-132-90-84-128(96-134(132)143-133(131)95-127)138(118-29-19-14-20-30-118)126-81-65-116(66-82-126)112-57-49-108(50-58-112)106-45-53-110(54-46-106)114-61-77-124(78-62-114)136(120-69-33-102(34-70-120)26-16-12-10-6-2)122-73-37-104(38-74-122)98-140-92-22-24-94-142-130-87-41-100(8-4)42-88-130/h7-8,13-14,17-20,27-90,95-96H,3-6,9-12,15-16,21-26,91-94,97-98H2,1-2H3
InChIKeyUDFYQKFOJYVBRW-UHFFFAOYSA-N
MW1886.56 g/mol
LogP38.22
Rot. Bonds46

About 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine

3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine (PubChem CID 139426902) has the molecular formula C134H124N4O4S and a molecular weight of 1886.56 g/mol. Its IUPAC name is 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
PubChem CID139426902
Molecular FormulaC134H124N4O4S
Molecular Weight1886.56 g/mol
Exact Mass1884.93
IUPAC Name3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
SMILESC=Cc1ccc(OCCCCOCc2ccc(N(c3ccc(CCCCCC)cc3)c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)sc7cc(N(c9ccccc9)c9ccc(-c%10ccc(-c%11ccc(-c%12ccc(N(c%13ccc(CCCCCC)cc%13)c%13ccc(COCCCCOc%14ccc(C=C)cc%14)cc%13)cc%12)cc%11)cc%10)cc9)ccc78)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C134H124N4O4S/c1-5-9-11-15-25-101-31-67-119(68-32-101)135(121-71-35-103(36-72-121)97-139-91-21-23-93-141-129-85-39-99(7-3)40-86-129)123-75-59-113(60-76-123)109-51-43-105(44-52-109)107-47-55-111(56-48-107)115-63-79-125(80-64-115)137(117-27-17-13-18-28-117)127-83-89-131-132-90-84-128(96-134(132)143-133(131)95-127)138(118-29-19-14-20-30-118)126-81-65-116(66-82-126)112-57-49-108(50-58-112)106-45-53-110(54-46-106)114-61-77-124(78-62-114)136(120-69-33-102(34-70-120)26-16-12-10-6-2)122-73-37-104(38-74-122)98-140-92-22-24-94-142-130-87-41-100(8-4)42-88-130/h7-8,13-14,17-20,27-90,95-96H,3-6,9-12,15-16,21-26,91-94,97-98H2,1-2H3
InChIKeyUDFYQKFOJYVBRW-UHFFFAOYSA-N
XLogP38.22
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001886.56
LogP ≤ 538.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine?
The IUPAC name of 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine (CID 139426902) is 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine is C=Cc1ccc(OCCCCOCc2ccc(N(c3ccc(CCCCCC)cc3)c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)sc7cc(N(c9ccccc9)c9ccc(-c%10ccc(-c%11ccc(-c%12ccc(N(c%13ccc(CCCCCC)cc%13)c%13ccc(COCCCCOc%14ccc(C=C)cc%14)cc%13)cc%12)cc%11)cc%10)cc9)ccc78)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine?
The InChIKey is UDFYQKFOJYVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H124N4O4S/c1-5-9-11-15-25-101-31-67-119(68-32-101)135(121-71-35-103(36-72-121)97-139-91-21-23-93-141-129-85-39-99(7-3)40-86-129)123-75-59-113(60-76-123)109-51-43-105(44-52-109)107-47-55-111(56-48-107)115-63-79-125(80-64-115)137(117-27-17-13-18-28-117)127-83-89-131-132-90-84-128(96-134(132)143-133(131)95-127)138(118-29-19-14-20-30-118)126-81-65-116(66-82-126)112-57-49-108(50-58-112)106-45-53-110(54-46-106)114-61-77-124(78-62-114)136(120-69-33-102(34-70-120)26-16-12-10-6-2)122-73-37-104(38-74-122)98-140-92-22-24-94-142-130-87-41-100(8-4)42-88-130/h7-8,13-14,17-20,27-90,95-96H,3-6,9-12,15-16,21-26,91-94,97-98H2,1-2H3.
What are the key properties of 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine?
3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine has a molecular weight of 1886.56 g/mol, XLogP of 38.22, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N-bis[4-[4-[4-[4-(N-[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-4-hexylanilino)phenyl]phenyl]phenyl]phenyl]-3-N,7-N-diphenyldibenzothiophene-3,7-diamine is sourced from PubChem (CID 139426902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).