5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene

C160H178N8S6 — CID 102418600

IUPAC5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4c5nsnc5c(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)s5)c5nc6c7cccc8c9nc%10c(-c%11ccc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)s%11)c%11nsnc%11c(-c%11ccc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)s%11)c%10nc9c9cccc(c6nc45)c9c78)s3)cc21
InChIInChI=1S/C160H178N8S6/c1-9-17-25-33-41-57-95-157(96-58-42-34-26-18-10-2)123-75-53-49-67-111(123)115-83-79-107(103-127(115)157)131-87-91-135(169-131)141-149-150(142(154-153(141)165-173-166-154)136-92-88-132(170-136)108-80-84-116-112-68-50-54-76-124(112)158(128(116)104-108,97-59-43-35-27-19-11-3)98-60-44-36-28-20-12-4)162-146-120-72-66-74-122-140(120)139-119(145(146)161-149)71-65-73-121(139)147-148(122)164-152-144(138-94-90-134(172-138)110-82-86-118-114-70-52-56-78-126(114)160(130(118)106-110,101-63-47-39-31-23-15-7)102-64-48-40-32-24-16-8)156-155(167-174-168-156)143(151(152)163-147)137-93-89-133(171-137)109-81-85-117-113-69-51-55-77-125(113)159(129(117)105-109,99-61-45-37-29-21-13-5)100-62-46-38-30-22-14-6/h49-56,65-94,103-106H,9-48,57-64,95-102H2,1-8H3
InChIKeyRBVYTQUZQWRSDZ-UHFFFAOYSA-N
MW2405.64 g/mol
LogP51.44
Rot. Bonds64

About 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene

5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene (PubChem CID 102418600) has the molecular formula C160H178N8S6 and a molecular weight of 2405.64 g/mol. Its IUPAC name is 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene.

Molecular Properties

Compound Name5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene
PubChem CID102418600
Molecular FormulaC160H178N8S6
Molecular Weight2405.64 g/mol
Exact Mass2403.25
IUPAC Name5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4c5nsnc5c(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)s5)c5nc6c7cccc8c9nc%10c(-c%11ccc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)s%11)c%11nsnc%11c(-c%11ccc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)s%11)c%10nc9c9cccc(c6nc45)c9c78)s3)cc21
InChIInChI=1S/C160H178N8S6/c1-9-17-25-33-41-57-95-157(96-58-42-34-26-18-10-2)123-75-53-49-67-111(123)115-83-79-107(103-127(115)157)131-87-91-135(169-131)141-149-150(142(154-153(141)165-173-166-154)136-92-88-132(170-136)108-80-84-116-112-68-50-54-76-124(112)158(128(116)104-108,97-59-43-35-27-19-11-3)98-60-44-36-28-20-12-4)162-146-120-72-66-74-122-140(120)139-119(145(146)161-149)71-65-73-121(139)147-148(122)164-152-144(138-94-90-134(172-138)110-82-86-118-114-70-52-56-78-126(114)160(130(118)106-110,101-63-47-39-31-23-15-7)102-64-48-40-32-24-16-8)156-155(167-174-168-156)143(151(152)163-147)137-93-89-133(171-137)109-81-85-117-113-69-51-55-77-125(113)159(129(117)105-109,99-61-45-37-29-21-13-5)100-62-46-38-30-22-14-6/h49-56,65-94,103-106H,9-48,57-64,95-102H2,1-8H3
InChIKeyRBVYTQUZQWRSDZ-UHFFFAOYSA-N
XLogP51.44
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds64
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002405.64
LogP ≤ 551.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene?
The IUPAC name of 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene (CID 102418600) is 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene.
What is the SMILES notation for 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene?
The canonical SMILES for 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4c5nsnc5c(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)s5)c5nc6c7cccc8c9nc%10c(-c%11ccc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)s%11)c%11nsnc%11c(-c%11ccc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)s%11)c%10nc9c9cccc(c6nc45)c9c78)s3)cc21.
What is the InChIKey of 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene?
The InChIKey is RBVYTQUZQWRSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C160H178N8S6/c1-9-17-25-33-41-57-95-157(96-58-42-34-26-18-10-2)123-75-53-49-67-111(123)115-83-79-107(103-127(115)157)131-87-91-135(169-131)141-149-150(142(154-153(141)165-173-166-154)136-92-88-132(170-136)108-80-84-116-112-68-50-54-76-124(112)158(128(116)104-108,97-59-43-35-27-19-11-3)98-60-44-36-28-20-12-4)162-146-120-72-66-74-122-140(120)139-119(145(146)161-149)71-65-73-121(139)147-148(122)164-152-144(138-94-90-134(172-138)110-82-86-118-114-70-52-56-78-126(114)160(130(118)106-110,101-63-47-39-31-23-15-7)102-64-48-40-32-24-16-8)156-155(167-174-168-156)143(151(152)163-147)137-93-89-133(171-137)109-81-85-117-113-69-51-55-77-125(113)159(129(117)105-109,99-61-45-37-29-21-13-5)100-62-46-38-30-22-14-6/h49-56,65-94,103-106H,9-48,57-64,95-102H2,1-8H3.
What are the key properties of 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene?
5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene has a molecular weight of 2405.64 g/mol, XLogP of 51.44, 64 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,23,29-tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene is sourced from PubChem (CID 102418600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).