4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine

C158H226N6S — CID 164791446

IUPAC4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
SMILESCCCCC1(CCCC)CC(C)c2c1cc1c(c2-c2cccc(N(c3cccc(-c4c5c(cc6c4C(C)(C)CC6(CCCC)CCCC)C(CCCC)(CCCC)CC5(C)C)c3)c3c4nccnc4c(N(c4cccc(-c5c6c(cc7c5C(C)(C)CC7(CCCC)CCCC)C(CCCC)(CCCC)CC6C)c4)c4cccc(-c5c6c(cc7c5C(C)(C)CC7(CCCC)CCCC)C(CCCC)(CCCC)CC6(C)C)c4)c4nsnc34)c2)C(C)(C)CC1(CCCC)CCCC
InChIInChI=1S/C158H226N6S/c1-31-47-75-151(76-48-32-2)101-109(17)127-119(151)97-121-133(145(19,20)103-153(121,79-51-35-5)80-52-36-6)129(127)111-67-63-71-115(93-111)163(117-73-65-69-113(95-117)131-135-123(155(83-55-39-9,84-56-40-10)105-147(135,23)24)99-124-136(131)148(25,26)106-156(124,85-57-41-11)86-58-42-12)143-139-140(160-92-91-159-139)144(142-141(143)161-165-162-142)164(116-72-64-68-112(94-116)130-128-110(18)102-152(77-49-33-3,78-50-34-4)120(128)98-122-134(130)146(21,22)104-154(122,81-53-37-7)82-54-38-8)118-74-66-70-114(96-118)132-137-125(157(87-59-43-13,88-60-44-14)107-149(137,27)28)100-126-138(132)150(29,30)108-158(126,89-61-45-15)90-62-46-16/h63-74,91-100,109-110H,31-62,75-90,101-108H2,1-30H3
InChIKeyYXXPYFPSTXMNAG-UHFFFAOYSA-N
MW2241.65 g/mol
LogP49.29
Rot. Bonds58

About 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine

4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine (PubChem CID 164791446) has the molecular formula C158H226N6S and a molecular weight of 2241.65 g/mol. Its IUPAC name is 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine.

Molecular Properties

Compound Name4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
PubChem CID164791446
Molecular FormulaC158H226N6S
Molecular Weight2241.65 g/mol
Exact Mass2239.76
IUPAC Name4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
SMILESCCCCC1(CCCC)CC(C)c2c1cc1c(c2-c2cccc(N(c3cccc(-c4c5c(cc6c4C(C)(C)CC6(CCCC)CCCC)C(CCCC)(CCCC)CC5(C)C)c3)c3c4nccnc4c(N(c4cccc(-c5c6c(cc7c5C(C)(C)CC7(CCCC)CCCC)C(CCCC)(CCCC)CC6C)c4)c4cccc(-c5c6c(cc7c5C(C)(C)CC7(CCCC)CCCC)C(CCCC)(CCCC)CC6(C)C)c4)c4nsnc34)c2)C(C)(C)CC1(CCCC)CCCC
InChIInChI=1S/C158H226N6S/c1-31-47-75-151(76-48-32-2)101-109(17)127-119(151)97-121-133(145(19,20)103-153(121,79-51-35-5)80-52-36-6)129(127)111-67-63-71-115(93-111)163(117-73-65-69-113(95-117)131-135-123(155(83-55-39-9,84-56-40-10)105-147(135,23)24)99-124-136(131)148(25,26)106-156(124,85-57-41-11)86-58-42-12)143-139-140(160-92-91-159-139)144(142-141(143)161-165-162-142)164(116-72-64-68-112(94-116)130-128-110(18)102-152(77-49-33-3,78-50-34-4)120(128)98-122-134(130)146(21,22)104-154(122,81-53-37-7)82-54-38-8)118-74-66-70-114(96-118)132-137-125(157(87-59-43-13,88-60-44-14)107-149(137,27)28)100-126-138(132)150(29,30)108-158(126,89-61-45-15)90-62-46-16/h63-74,91-100,109-110H,31-62,75-90,101-108H2,1-30H3
InChIKeyYXXPYFPSTXMNAG-UHFFFAOYSA-N
XLogP49.29
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds58
Heavy Atoms165
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002241.65
LogP ≤ 549.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The IUPAC name of 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine (CID 164791446) is 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine.
What is the SMILES notation for 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The canonical SMILES for 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine is CCCCC1(CCCC)CC(C)c2c1cc1c(c2-c2cccc(N(c3cccc(-c4c5c(cc6c4C(C)(C)CC6(CCCC)CCCC)C(CCCC)(CCCC)CC5(C)C)c3)c3c4nccnc4c(N(c4cccc(-c5c6c(cc7c5C(C)(C)CC7(CCCC)CCCC)C(CCCC)(CCCC)CC6C)c4)c4cccc(-c5c6c(cc7c5C(C)(C)CC7(CCCC)CCCC)C(CCCC)(CCCC)CC6(C)C)c4)c4nsnc34)c2)C(C)(C)CC1(CCCC)CCCC.
What is the InChIKey of 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The InChIKey is YXXPYFPSTXMNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C158H226N6S/c1-31-47-75-151(76-48-32-2)101-109(17)127-119(151)97-121-133(145(19,20)103-153(121,79-51-35-5)80-52-36-6)129(127)111-67-63-71-115(93-111)163(117-73-65-69-113(95-117)131-135-123(155(83-55-39-9,84-56-40-10)105-147(135,23)24)99-124-136(131)148(25,26)106-156(124,85-57-41-11)86-58-42-12)143-139-140(160-92-91-159-139)144(142-141(143)161-165-162-142)164(116-72-64-68-112(94-116)130-128-110(18)102-152(77-49-33-3,78-50-34-4)120(128)98-122-134(130)146(21,22)104-154(122,81-53-37-7)82-54-38-8)118-74-66-70-114(96-118)132-137-125(157(87-59-43-13,88-60-44-14)107-149(137,27)28)100-126-138(132)150(29,30)108-158(126,89-61-45-15)90-62-46-16/h63-74,91-100,109-110H,31-62,75-90,101-108H2,1-30H3.
What are the key properties of 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine has a molecular weight of 2241.65 g/mol, XLogP of 49.29, 58 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-N,9-N-bis[3-(1,1,7,7-tetrabutyl-3,5,5-trimethyl-3,6-dihydro-2H-s-indacen-4-yl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine is sourced from PubChem (CID 164791446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).