25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C156H184O8 — CID 102213607

IUPAC25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3cc4c(OCCCC)c(c3)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)C4)cc2)cc1
InChIInChI=1S/C156H184O8/c1-9-17-25-29-33-37-41-45-49-53-109-157-149-97-89-133(90-98-149)77-73-125-57-65-129(66-58-125)81-85-137-113-141-121-143-115-138(86-82-130-67-59-126(60-68-130)74-78-134-91-99-150(100-92-134)158-110-54-50-46-42-38-34-30-26-18-10-2)117-145(154(143)162-106-22-14-6)123-147-119-140(88-84-132-71-63-128(64-72-132)76-80-136-95-103-152(104-96-136)160-112-56-52-48-44-40-36-32-28-20-12-4)120-148(156(147)164-108-24-16-8)124-146-118-139(116-144(155(146)163-107-23-15-7)122-142(114-137)153(141)161-105-21-13-5)87-83-131-69-61-127(62-70-131)75-79-135-93-101-151(102-94-135)159-111-55-51-47-43-39-35-31-27-19-11-3/h57-72,89-104,113-120H,9-56,105-112,121-124H2,1-8H3
InChIKeyGLUUJAIWRIMSBT-UHFFFAOYSA-N
MW2187.18 g/mol
LogP39.48
Rot. Bonds64

About 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 102213607) has the molecular formula C156H184O8 and a molecular weight of 2187.18 g/mol. Its IUPAC name is 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID102213607
Molecular FormulaC156H184O8
Molecular Weight2187.18 g/mol
Exact Mass2185.40
IUPAC Name25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3cc4c(OCCCC)c(c3)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)C4)cc2)cc1
InChIInChI=1S/C156H184O8/c1-9-17-25-29-33-37-41-45-49-53-109-157-149-97-89-133(90-98-149)77-73-125-57-65-129(66-58-125)81-85-137-113-141-121-143-115-138(86-82-130-67-59-126(60-68-130)74-78-134-91-99-150(100-92-134)158-110-54-50-46-42-38-34-30-26-18-10-2)117-145(154(143)162-106-22-14-6)123-147-119-140(88-84-132-71-63-128(64-72-132)76-80-136-95-103-152(104-96-136)160-112-56-52-48-44-40-36-32-28-20-12-4)120-148(156(147)164-108-24-16-8)124-146-118-139(116-144(155(146)163-107-23-15-7)122-142(114-137)153(141)161-105-21-13-5)87-83-131-69-61-127(62-70-131)75-79-135-93-101-151(102-94-135)159-111-55-51-47-43-39-35-31-27-19-11-3/h57-72,89-104,113-120H,9-56,105-112,121-124H2,1-8H3
InChIKeyGLUUJAIWRIMSBT-UHFFFAOYSA-N
XLogP39.48
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms164
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002187.18
LogP ≤ 539.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Related Compounds

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CID 67827311
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 102213607) is 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3cc4c(OCCCC)c(c3)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)Cc3cc(C#Cc5ccc(C#Cc6ccc(OCCCCCCCCCCCC)cc6)cc5)cc(c3OCCCC)C4)cc2)cc1.
What is the InChIKey of 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is GLUUJAIWRIMSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C156H184O8/c1-9-17-25-29-33-37-41-45-49-53-109-157-149-97-89-133(90-98-149)77-73-125-57-65-129(66-58-125)81-85-137-113-141-121-143-115-138(86-82-130-67-59-126(60-68-130)74-78-134-91-99-150(100-92-134)158-110-54-50-46-42-38-34-30-26-18-10-2)117-145(154(143)162-106-22-14-6)123-147-119-140(88-84-132-71-63-128(64-72-132)76-80-136-95-103-152(104-96-136)160-112-56-52-48-44-40-36-32-28-20-12-4)120-148(156(147)164-108-24-16-8)124-146-118-139(116-144(155(146)163-107-23-15-7)122-142(114-137)153(141)161-105-21-13-5)87-83-131-69-61-127(62-70-131)75-79-135-93-101-151(102-94-135)159-111-55-51-47-43-39-35-31-27-19-11-3/h57-72,89-104,113-120H,9-56,105-112,121-124H2,1-8H3.
What are the key properties of 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 2187.18 g/mol, XLogP of 39.48, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 102213607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).