CID 101438381

C216H234O3 — CID 101438381

IUPAC—
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)ccc5-4)c4cc(OC)ccc4-c4c3c3c(c5c4C4(c6cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)ccc6-c6ccc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)cc64)c4cc(OC)ccc4-5)C4(c5cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)ccc5-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc54)c4cc(OC)ccc4-3)cc21
InChIInChI=1S/C216H234O3/c1-16-28-40-64-118-208(119-65-41-29-17-2)181-82-58-52-76-160(181)166-103-88-145(130-187(166)208)151-94-109-172-173-110-95-152(146-89-104-167-161-77-53-59-83-182(161)209(188(167)131-146,120-66-42-30-18-3)121-67-43-31-19-4)137-194(173)214(193(172)136-151)199-142-157(217-13)100-115-178(199)202-205(214)203-179-116-101-158(218-14)143-200(179)215(195-138-153(147-90-105-168-162-78-54-60-84-183(162)210(189(168)132-147,122-68-44-32-20-5)123-69-45-33-21-6)96-111-174(195)175-112-97-154(139-196(175)215)148-91-106-169-163-79-55-61-85-184(163)211(190(169)133-148,124-70-46-34-22-7)125-71-47-35-23-8)207(203)204-180-117-102-159(219-15)144-201(180)216(206(202)204)197-140-155(149-92-107-170-164-80-56-62-86-185(164)212(191(170)134-149,126-72-48-36-24-9)127-73-49-37-25-10)98-113-176(197)177-114-99-156(141-198(177)216)150-93-108-171-165-81-57-63-87-186(165)213(192(171)135-150,128-74-50-38-26-11)129-75-51-39-27-12/h52-63,76-117,130-144H,16-51,64-75,118-129H2,1-15H3
InChIKeyVNJPOFPHYBCKEX-UHFFFAOYSA-N
MW2878.24 g/mol
LogP61.99
Rot. Bonds69

About CID 101438381

CID 101438381 (PubChem CID 101438381) has the molecular formula C216H234O3 and a molecular weight of 2878.24 g/mol.

Molecular Properties

Compound NameCID 101438381
PubChem CID101438381
Molecular FormulaC216H234O3
Molecular Weight2878.24 g/mol
Exact Mass2875.82
IUPAC Name—
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)ccc5-4)c4cc(OC)ccc4-c4c3c3c(c5c4C4(c6cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)ccc6-c6ccc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)cc64)c4cc(OC)ccc4-5)C4(c5cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)ccc5-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc54)c4cc(OC)ccc4-3)cc21
InChIInChI=1S/C216H234O3/c1-16-28-40-64-118-208(119-65-41-29-17-2)181-82-58-52-76-160(181)166-103-88-145(130-187(166)208)151-94-109-172-173-110-95-152(146-89-104-167-161-77-53-59-83-182(161)209(188(167)131-146,120-66-42-30-18-3)121-67-43-31-19-4)137-194(173)214(193(172)136-151)199-142-157(217-13)100-115-178(199)202-205(214)203-179-116-101-158(218-14)143-200(179)215(195-138-153(147-90-105-168-162-78-54-60-84-183(162)210(189(168)132-147,122-68-44-32-20-5)123-69-45-33-21-6)96-111-174(195)175-112-97-154(139-196(175)215)148-91-106-169-163-79-55-61-85-184(163)211(190(169)133-148,124-70-46-34-22-7)125-71-47-35-23-8)207(203)204-180-117-102-159(219-15)144-201(180)216(206(202)204)197-140-155(149-92-107-170-164-80-56-62-86-185(164)212(191(170)134-149,126-72-48-36-24-9)127-73-49-37-25-10)98-113-176(197)177-114-99-156(141-198(177)216)150-93-108-171-165-81-57-63-87-186(165)213(192(171)135-150,128-74-50-38-26-11)129-75-51-39-27-12/h52-63,76-117,130-144H,16-51,64-75,118-129H2,1-15H3
InChIKeyVNJPOFPHYBCKEX-UHFFFAOYSA-N
XLogP61.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds69
Heavy Atoms219
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002878.24
LogP ≤ 561.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
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4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
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9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
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9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 102513212
9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 102513210

Frequently Asked Questions

What is the IUPAC name of CID 101438381?
The IUPAC name of CID 101438381 (CID 101438381) is not available.
What is the SMILES notation for CID 101438381?
The canonical SMILES for CID 101438381 is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)ccc5-4)c4cc(OC)ccc4-c4c3c3c(c5c4C4(c6cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)ccc6-c6ccc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)cc64)c4cc(OC)ccc4-5)C4(c5cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)ccc5-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc54)c4cc(OC)ccc4-3)cc21.
What is the InChIKey of CID 101438381?
The InChIKey is VNJPOFPHYBCKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C216H234O3/c1-16-28-40-64-118-208(119-65-41-29-17-2)181-82-58-52-76-160(181)166-103-88-145(130-187(166)208)151-94-109-172-173-110-95-152(146-89-104-167-161-77-53-59-83-182(161)209(188(167)131-146,120-66-42-30-18-3)121-67-43-31-19-4)137-194(173)214(193(172)136-151)199-142-157(217-13)100-115-178(199)202-205(214)203-179-116-101-158(218-14)143-200(179)215(195-138-153(147-90-105-168-162-78-54-60-84-183(162)210(189(168)132-147,122-68-44-32-20-5)123-69-45-33-21-6)96-111-174(195)175-112-97-154(139-196(175)215)148-91-106-169-163-79-55-61-85-184(163)211(190(169)133-148,124-70-46-34-22-7)125-71-47-35-23-8)207(203)204-180-117-102-159(219-15)144-201(180)216(206(202)204)197-140-155(149-92-107-170-164-80-56-62-86-185(164)212(191(170)134-149,126-72-48-36-24-9)127-73-49-37-25-10)98-113-176(197)177-114-99-156(141-198(177)216)150-93-108-171-165-81-57-63-87-186(165)213(192(171)135-150,128-74-50-38-26-11)129-75-51-39-27-12/h52-63,76-117,130-144H,16-51,64-75,118-129H2,1-15H3.
What are the key properties of CID 101438381?
CID 101438381 has a molecular weight of 2878.24 g/mol, XLogP of 61.99, 69 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101438381 is sourced from PubChem (CID 101438381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).