CID 102306152

C172H192 — CID 102306152

IUPAC—
SMILESCCCCCCCCCCCCc1c2cccc3c#cc#cc4cccc5c(CCCCCCCCCCCC)c6cccc(c#cc7cccc8c(CCCCCCCCCCCC)c9cccc(c#cc%10cccc%11c(CCCCCCCCCCCC)c%12cccc(c#cc%13cccc%14c(CCCCCCCCCCCC)c%15cccc(c#cc%16cccc%17c(CCCCCCCCCCCC)c%18cccc(c#cc#cc%19cccc1c%19cc32)c%18cc%16%17)c%15cc%13%14)c%12cc%10%11)c9cc78)c6cc45
InChIInChI=1S/C172H192/c1-7-13-19-25-31-37-43-49-55-61-99-143-149-105-71-87-131-83-67-69-85-133-89-73-107-151-144(100-62-56-50-44-38-32-26-20-14-8-2)153-109-75-91-135(165(153)126-163(133)151)117-119-137-93-77-111-155-146(102-64-58-52-46-40-34-28-22-16-10-4)157-113-79-95-139(169(157)128-167(137)155)121-123-141-97-81-115-159-148(104-66-60-54-48-42-36-30-24-18-12-6)160-116-82-98-142(172(160)130-171(141)159)124-122-140-96-80-114-158-147(103-65-59-53-47-41-35-29-23-17-11-5)156-112-78-94-138(168(156)129-170(140)158)120-118-136-92-76-110-154-145(101-63-57-51-45-39-33-27-21-15-9-3)152-108-74-90-134(164(152)127-166(136)154)86-70-68-84-132-88-72-106-150(143)162(132)125-161(131)149/h71-82,87-98,105-116,125-130H,7-66,99-104H2,1-6H3
InChIKeyPDFXBWYZOZUCCX-UHFFFAOYSA-N
MW2259.43 g/mol
LogP52.21
Rot. Bonds66

About CID 102306152

CID 102306152 (PubChem CID 102306152) has the molecular formula C172H192 and a molecular weight of 2259.43 g/mol.

Molecular Properties

Compound NameCID 102306152
PubChem CID102306152
Molecular FormulaC172H192
Molecular Weight2259.43 g/mol
Exact Mass2257.50
IUPAC Name—
SMILESCCCCCCCCCCCCc1c2cccc3c#cc#cc4cccc5c(CCCCCCCCCCCC)c6cccc(c#cc7cccc8c(CCCCCCCCCCCC)c9cccc(c#cc%10cccc%11c(CCCCCCCCCCCC)c%12cccc(c#cc%13cccc%14c(CCCCCCCCCCCC)c%15cccc(c#cc%16cccc%17c(CCCCCCCCCCCC)c%18cccc(c#cc#cc%19cccc1c%19cc32)c%18cc%16%17)c%15cc%13%14)c%12cc%10%11)c9cc78)c6cc45
InChIInChI=1S/C172H192/c1-7-13-19-25-31-37-43-49-55-61-99-143-149-105-71-87-131-83-67-69-85-133-89-73-107-151-144(100-62-56-50-44-38-32-26-20-14-8-2)153-109-75-91-135(165(153)126-163(133)151)117-119-137-93-77-111-155-146(102-64-58-52-46-40-34-28-22-16-10-4)157-113-79-95-139(169(157)128-167(137)155)121-123-141-97-81-115-159-148(104-66-60-54-48-42-36-30-24-18-12-6)160-116-82-98-142(172(160)130-171(141)159)124-122-140-96-80-114-158-147(103-65-59-53-47-41-35-29-23-17-11-5)156-112-78-94-138(168(156)129-170(140)158)120-118-136-92-76-110-154-145(101-63-57-51-45-39-33-27-21-15-9-3)152-108-74-90-134(164(152)127-166(136)154)86-70-68-84-132-88-72-106-150(143)162(132)125-161(131)149/h71-82,87-98,105-116,125-130H,7-66,99-104H2,1-6H3
InChIKeyPDFXBWYZOZUCCX-UHFFFAOYSA-N
XLogP52.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds66
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002259.43
LogP ≤ 552.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne
CID 122220877
63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne
CID 102299438
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CID 141284839
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
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CID 87887624
9,10-dibutylanthracene
CID 605822
69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne
CID 101355531
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
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(1Z)-20-butylpentacyclo[17.7.0.03,8.011,16.021,26]hexacosa-1,3,5,7,11,13,15,19,21,23,25-undecaen-9,17-diyne
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barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
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Frequently Asked Questions

What is the IUPAC name of CID 102306152?
The IUPAC name of CID 102306152 (CID 102306152) is not available.
What is the SMILES notation for CID 102306152?
The canonical SMILES for CID 102306152 is CCCCCCCCCCCCc1c2cccc3c#cc#cc4cccc5c(CCCCCCCCCCCC)c6cccc(c#cc7cccc8c(CCCCCCCCCCCC)c9cccc(c#cc%10cccc%11c(CCCCCCCCCCCC)c%12cccc(c#cc%13cccc%14c(CCCCCCCCCCCC)c%15cccc(c#cc%16cccc%17c(CCCCCCCCCCCC)c%18cccc(c#cc#cc%19cccc1c%19cc32)c%18cc%16%17)c%15cc%13%14)c%12cc%10%11)c9cc78)c6cc45.
What is the InChIKey of CID 102306152?
The InChIKey is PDFXBWYZOZUCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C172H192/c1-7-13-19-25-31-37-43-49-55-61-99-143-149-105-71-87-131-83-67-69-85-133-89-73-107-151-144(100-62-56-50-44-38-32-26-20-14-8-2)153-109-75-91-135(165(153)126-163(133)151)117-119-137-93-77-111-155-146(102-64-58-52-46-40-34-28-22-16-10-4)157-113-79-95-139(169(157)128-167(137)155)121-123-141-97-81-115-159-148(104-66-60-54-48-42-36-30-24-18-12-6)160-116-82-98-142(172(160)130-171(141)159)124-122-140-96-80-114-158-147(103-65-59-53-47-41-35-29-23-17-11-5)156-112-78-94-138(168(156)129-170(140)158)120-118-136-92-76-110-154-145(101-63-57-51-45-39-33-27-21-15-9-3)152-108-74-90-134(164(152)127-166(136)154)86-70-68-84-132-88-72-106-150(143)162(132)125-161(131)149/h71-82,87-98,105-116,125-130H,7-66,99-104H2,1-6H3.
What are the key properties of CID 102306152?
CID 102306152 has a molecular weight of 2259.43 g/mol, XLogP of 52.21, 66 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102306152 is sourced from PubChem (CID 102306152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).