[27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane

C198H224B2 — CID 102389029

IUPAC[27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(B(C(c5ccccc5)(c5ccccc5)c5ccccc5)C(c5ccccc5)(c5ccccc5)c5ccccc5)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(B(C(c3ccccc3)(c3ccccc3)c3ccccc3)C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2-4)cc1
InChIInChI=1S/C198H224B2/c1-9-17-25-33-41-61-93-153-121-129-157(130-122-153)193(158-131-123-154(124-132-158)94-62-42-34-26-18-10-2)187-149-177-175-139-137-173(199(195(161-97-65-49-66-98-161,162-99-67-50-68-100-162)163-101-69-51-70-102-163)196(164-103-71-52-72-104-164,165-105-73-53-74-106-165)166-107-75-54-76-108-166)145-183(175)191(141-89-45-37-29-21-13-5,142-90-46-38-30-22-14-6)185(177)147-179(187)181-152-190-182(151-189(181)193)180-148-186-178(150-188(180)194(190,159-133-125-155(126-134-159)95-63-43-35-27-19-11-3)160-135-127-156(128-136-160)96-64-44-36-28-20-12-4)176-140-138-174(146-184(176)192(186,143-91-47-39-31-23-15-7)144-92-48-40-32-24-16-8)200(197(167-109-77-55-78-110-167,168-111-79-56-80-112-168)169-113-81-57-82-114-169)198(170-115-83-58-84-116-170,171-117-85-59-86-118-171)172-119-87-60-88-120-172/h49-60,65-88,97-140,145-152H,9-48,61-64,89-96,141-144H2,1-8H3
InChIKeySZTFNQJIDONDTB-UHFFFAOYSA-N
MW2625.59 g/mol
LogP53.26
Rot. Bonds78

About [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane

[27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane (PubChem CID 102389029) has the molecular formula C198H224B2 and a molecular weight of 2625.59 g/mol. Its IUPAC name is [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane.

Molecular Properties

Compound Name[27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane
PubChem CID102389029
Molecular FormulaC198H224B2
Molecular Weight2625.59 g/mol
Exact Mass2623.77
IUPAC Name[27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(B(C(c5ccccc5)(c5ccccc5)c5ccccc5)C(c5ccccc5)(c5ccccc5)c5ccccc5)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(B(C(c3ccccc3)(c3ccccc3)c3ccccc3)C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2-4)cc1
InChIInChI=1S/C198H224B2/c1-9-17-25-33-41-61-93-153-121-129-157(130-122-153)193(158-131-123-154(124-132-158)94-62-42-34-26-18-10-2)187-149-177-175-139-137-173(199(195(161-97-65-49-66-98-161,162-99-67-50-68-100-162)163-101-69-51-70-102-163)196(164-103-71-52-72-104-164,165-105-73-53-74-106-165)166-107-75-54-76-108-166)145-183(175)191(141-89-45-37-29-21-13-5,142-90-46-38-30-22-14-6)185(177)147-179(187)181-152-190-182(151-189(181)193)180-148-186-178(150-188(180)194(190,159-133-125-155(126-134-159)95-63-43-35-27-19-11-3)160-135-127-156(128-136-160)96-64-44-36-28-20-12-4)176-140-138-174(146-184(176)192(186,143-91-47-39-31-23-15-7)144-92-48-40-32-24-16-8)200(197(167-109-77-55-78-110-167,168-111-79-56-80-112-168)169-113-81-57-82-114-169)198(170-115-83-58-84-116-170,171-117-85-59-86-118-171)172-119-87-60-88-120-172/h49-60,65-88,97-140,145-152H,9-48,61-64,89-96,141-144H2,1-8H3
InChIKeySZTFNQJIDONDTB-UHFFFAOYSA-N
XLogP53.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds78
Heavy Atoms200
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002625.59
LogP ≤ 553.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane with MolForge

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Related Compounds

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CID 91342827
12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 159237294
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene
CID 66603450
12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene
CID 91152165
CID 58556141
CID 58556141
N,N-bis(4-octylphenyl)-9,9-diphenylfluoren-2-amine
CID 139762426
CID 88915068
CID 88915068
(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
CID 134460992
2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine
CID 58078201
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093

Frequently Asked Questions

What is the IUPAC name of [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane?
The IUPAC name of [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane (CID 102389029) is [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane.
What is the SMILES notation for [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane?
The canonical SMILES for [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane is CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(B(C(c5ccccc5)(c5ccccc5)c5ccccc5)C(c5ccccc5)(c5ccccc5)c5ccccc5)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(B(C(c3ccccc3)(c3ccccc3)c3ccccc3)C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2-4)cc1.
What is the InChIKey of [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane?
The InChIKey is SZTFNQJIDONDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C198H224B2/c1-9-17-25-33-41-61-93-153-121-129-157(130-122-153)193(158-131-123-154(124-132-158)94-62-42-34-26-18-10-2)187-149-177-175-139-137-173(199(195(161-97-65-49-66-98-161,162-99-67-50-68-100-162)163-101-69-51-70-102-163)196(164-103-71-52-72-104-164,165-105-73-53-74-106-165)166-107-75-54-76-108-166)145-183(175)191(141-89-45-37-29-21-13-5,142-90-46-38-30-22-14-6)185(177)147-179(187)181-152-190-182(151-189(181)193)180-148-186-178(150-188(180)194(190,159-133-125-155(126-134-159)95-63-43-35-27-19-11-3)160-135-127-156(128-136-160)96-64-44-36-28-20-12-4)176-140-138-174(146-184(176)192(186,143-91-47-39-31-23-15-7)144-92-48-40-32-24-16-8)200(197(167-109-77-55-78-110-167,168-111-79-56-80-112-168)169-113-81-57-82-114-169)198(170-115-83-58-84-116-170,171-117-85-59-86-118-171)172-119-87-60-88-120-172/h49-60,65-88,97-140,145-152H,9-48,61-64,89-96,141-144H2,1-8H3.
What are the key properties of [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane?
[27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane has a molecular weight of 2625.59 g/mol, XLogP of 53.26, 78 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane is sourced from PubChem (CID 102389029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).