3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene

C186H198O4 — CID 101220168

IUPAC3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
SMILESCCCCCCCCCCCCCCCCOc1cc(C#Cc2c3c(c(C#Cc4cc(OCCCCCCCCCCCCCCCC)c(C#Cc5c6c(cc7c5C5c8ccccc8C7c7ccccc75)C5c7ccccc7C6c6ccccc65)cc4OCCCCCCCCCCCCCCCC)c4c2C2c5ccccc5C4c4ccccc42)C2c4ccccc4C3c3ccccc32)c(OCCCCCCCCCCCCCCCC)cc1C#Cc1c2c(cc3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C186H198O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-81-117-187-163-123-129(165(189-119-83-55-51-47-43-39-35-31-27-23-19-15-11-7-3)121-127(163)109-113-155-179-159(167-131-85-57-65-93-139(131)171(179)140-94-66-58-86-132(140)167)125-160-168-133-87-59-67-95-141(133)172(180(155)160)142-96-68-60-88-134(142)168)111-115-157-183-175-147-101-73-77-105-151(147)177(152-106-78-74-102-148(152)175)185(183)158(186-178-153-107-79-75-103-149(153)176(184(157)186)150-104-76-80-108-154(150)178)116-112-130-124-164(188-118-82-54-50-46-42-38-34-30-26-22-18-14-10-6-2)128(122-166(130)190-120-84-56-52-48-44-40-36-32-28-24-20-16-12-8-4)110-114-156-181-161(169-135-89-61-69-97-143(135)173(181)144-98-70-62-90-136(144)169)126-162-170-137-91-63-71-99-145(137)174(182(156)162)146-100-72-64-92-138(146)170/h57-80,85-108,121-126,167-178H,5-56,81-84,117-120H2,1-4H3
InChIKeyKRUOBJWAXSZQCU-UHFFFAOYSA-N
MW2497.63 g/mol
LogP48.65
Rot. Bonds64

About 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene

3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene (PubChem CID 101220168) has the molecular formula C186H198O4 and a molecular weight of 2497.63 g/mol. Its IUPAC name is 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene.

Molecular Properties

Compound Name3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
PubChem CID101220168
Molecular FormulaC186H198O4
Molecular Weight2497.63 g/mol
Exact Mass2495.53
IUPAC Name3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
SMILESCCCCCCCCCCCCCCCCOc1cc(C#Cc2c3c(c(C#Cc4cc(OCCCCCCCCCCCCCCCC)c(C#Cc5c6c(cc7c5C5c8ccccc8C7c7ccccc75)C5c7ccccc7C6c6ccccc65)cc4OCCCCCCCCCCCCCCCC)c4c2C2c5ccccc5C4c4ccccc42)C2c4ccccc4C3c3ccccc32)c(OCCCCCCCCCCCCCCCC)cc1C#Cc1c2c(cc3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C186H198O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-81-117-187-163-123-129(165(189-119-83-55-51-47-43-39-35-31-27-23-19-15-11-7-3)121-127(163)109-113-155-179-159(167-131-85-57-65-93-139(131)171(179)140-94-66-58-86-132(140)167)125-160-168-133-87-59-67-95-141(133)172(180(155)160)142-96-68-60-88-134(142)168)111-115-157-183-175-147-101-73-77-105-151(147)177(152-106-78-74-102-148(152)175)185(183)158(186-178-153-107-79-75-103-149(153)176(184(157)186)150-104-76-80-108-154(150)178)116-112-130-124-164(188-118-82-54-50-46-42-38-34-30-26-22-18-14-10-6-2)128(122-166(130)190-120-84-56-52-48-44-40-36-32-28-24-20-16-12-8-4)110-114-156-181-161(169-135-89-61-69-97-143(135)173(181)144-98-70-62-90-136(144)169)126-162-170-137-91-63-71-99-145(137)174(182(156)162)146-100-72-64-92-138(146)170/h57-80,85-108,121-126,167-178H,5-56,81-84,117-120H2,1-4H3
InChIKeyKRUOBJWAXSZQCU-UHFFFAOYSA-N
XLogP48.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms190
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002497.63
LogP ≤ 548.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene with MolForge

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Related Compounds

3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
CID 58846765
(5S,12S)-3-[2-[2-[2-[(5S,12S)-7,10-dimethoxy-14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaenyl]ethynyl]phenyl]ethynyl]-7,10-dimethoxy-14-octoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27,29,31,33-pentadecaene
CID 53388409
3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 101215302
trimethyl-[2-(14-octoxy-3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]silane
CID 11679087
3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
CID 102126093
3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 22677063
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102253099
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784

Frequently Asked Questions

What is the IUPAC name of 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?
The IUPAC name of 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene (CID 101220168) is 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene.
What is the SMILES notation for 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?
The canonical SMILES for 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene is CCCCCCCCCCCCCCCCOc1cc(C#Cc2c3c(c(C#Cc4cc(OCCCCCCCCCCCCCCCC)c(C#Cc5c6c(cc7c5C5c8ccccc8C7c7ccccc75)C5c7ccccc7C6c6ccccc65)cc4OCCCCCCCCCCCCCCCC)c4c2C2c5ccccc5C4c4ccccc42)C2c4ccccc4C3c3ccccc32)c(OCCCCCCCCCCCCCCCC)cc1C#Cc1c2c(cc3c1C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?
The InChIKey is KRUOBJWAXSZQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C186H198O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-81-117-187-163-123-129(165(189-119-83-55-51-47-43-39-35-31-27-23-19-15-11-7-3)121-127(163)109-113-155-179-159(167-131-85-57-65-93-139(131)171(179)140-94-66-58-86-132(140)167)125-160-168-133-87-59-67-95-141(133)172(180(155)160)142-96-68-60-88-134(142)168)111-115-157-183-175-147-101-73-77-105-151(147)177(152-106-78-74-102-148(152)175)185(183)158(186-178-153-107-79-75-103-149(153)176(184(157)186)150-104-76-80-108-154(150)178)116-112-130-124-164(188-118-82-54-50-46-42-38-34-30-26-22-18-14-10-6-2)128(122-166(130)190-120-84-56-52-48-44-40-36-32-28-24-20-16-12-8-4)110-114-156-181-161(169-135-89-61-69-97-143(135)173(181)144-98-70-62-90-136(144)169)126-162-170-137-91-63-71-99-145(137)174(182(156)162)146-100-72-64-92-138(146)170/h57-80,85-108,121-126,167-178H,5-56,81-84,117-120H2,1-4H3.
What are the key properties of 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene?
3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene has a molecular weight of 2497.63 g/mol, XLogP of 48.65, 64 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-bis[2-[2,5-dihexadecoxy-4-[2-(3-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaenyl)ethynyl]phenyl]ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene is sourced from PubChem (CID 101220168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).