CID 177389988

C168H130N16O16S16 — CID 177389988

IUPAC—
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3Sc3cc4c(cc3Sc3ccccc32)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S6)-c2cc5c(cc2-4)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S5)c2cc4c(cc32)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S4)cc1
InChIInChI=1S/C168H130N16O16S16/c1-105-57-73-121(74-58-105)209(185,186)177-97-113-33-9-10-34-114(113)98-178(210(187,188)122-75-59-106(2)60-76-122)138-42-18-26-50-146(138)202-154-90-130-129(89-153(154)201-145-49-25-17-41-137(145)177)161-169-162(130)174-164-133-93-157-158(206-150-54-30-22-46-142(150)182(214(195,196)126-83-67-110(6)68-84-126)102-118-38-14-13-37-117(118)101-181(141-45-21-29-53-149(141)205-157)213(193,194)125-81-65-109(5)66-82-125)94-134(133)166(171-164)176-168-136-96-160-159(207-151-55-31-23-47-143(151)183(215(197,198)127-85-69-111(7)70-86-127)103-119-39-15-16-40-120(119)104-184(144-48-24-32-56-152(144)208-160)216(199,200)128-87-71-112(8)72-88-128)95-135(136)167(172-168)175-165-132-92-156-155(91-131(132)163(170-165)173-161)203-147-51-27-19-43-139(147)179(211(189,190)123-77-61-107(3)62-78-123)99-115-35-11-12-36-116(115)100-180(140-44-20-28-52-148(140)204-156)212(191,192)124-79-63-108(4)64-80-124/h9-96H,97-104H2,1-8H3,(H2,169,170,171,172,173,174,175,176)
InChIKeyQVNRMEJWPULNPE-UHFFFAOYSA-N
MW3142.06 g/mol
LogP38.96
Rot. Bonds16

About CID 177389988

CID 177389988 (PubChem CID 177389988) has the molecular formula C168H130N16O16S16 and a molecular weight of 3142.06 g/mol.

Molecular Properties

Compound NameCID 177389988
PubChem CID177389988
Molecular FormulaC168H130N16O16S16
Molecular Weight3142.06 g/mol
Exact Mass3138.54
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3Sc3cc4c(cc3Sc3ccccc32)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S6)-c2cc5c(cc2-4)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S5)c2cc4c(cc32)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S4)cc1
InChIInChI=1S/C168H130N16O16S16/c1-105-57-73-121(74-58-105)209(185,186)177-97-113-33-9-10-34-114(113)98-178(210(187,188)122-75-59-106(2)60-76-122)138-42-18-26-50-146(138)202-154-90-130-129(89-153(154)201-145-49-25-17-41-137(145)177)161-169-162(130)174-164-133-93-157-158(206-150-54-30-22-46-142(150)182(214(195,196)126-83-67-110(6)68-84-126)102-118-38-14-13-37-117(118)101-181(141-45-21-29-53-149(141)205-157)213(193,194)125-81-65-109(5)66-82-125)94-134(133)166(171-164)176-168-136-96-160-159(207-151-55-31-23-47-143(151)183(215(197,198)127-85-69-111(7)70-86-127)103-119-39-15-16-40-120(119)104-184(144-48-24-32-56-152(144)208-160)216(199,200)128-87-71-112(8)72-88-128)95-135(136)167(172-168)175-165-132-92-156-155(91-131(132)163(170-165)173-161)203-147-51-27-19-43-139(147)179(211(189,190)123-77-61-107(3)62-78-123)99-115-35-11-12-36-116(115)100-180(140-44-20-28-52-148(140)204-156)212(191,192)124-79-63-108(4)64-80-124/h9-96H,97-104H2,1-8H3,(H2,169,170,171,172,173,174,175,176)
InChIKeyQVNRMEJWPULNPE-UHFFFAOYSA-N
XLogP38.96
TPSA407.96 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003142.06
LogP ≤ 538.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of CID 177389988?
The IUPAC name of CID 177389988 (CID 177389988) is not available.
What is the SMILES notation for CID 177389988?
The canonical SMILES for CID 177389988 is Cc1ccc(S(=O)(=O)N2Cc3ccccc3CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3Sc3cc4c(cc3Sc3ccccc32)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S6)-c2cc5c(cc2-4)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S5)c2cc4c(cc32)Sc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2S4)cc1.
What is the InChIKey of CID 177389988?
The InChIKey is QVNRMEJWPULNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H130N16O16S16/c1-105-57-73-121(74-58-105)209(185,186)177-97-113-33-9-10-34-114(113)98-178(210(187,188)122-75-59-106(2)60-76-122)138-42-18-26-50-146(138)202-154-90-130-129(89-153(154)201-145-49-25-17-41-137(145)177)161-169-162(130)174-164-133-93-157-158(206-150-54-30-22-46-142(150)182(214(195,196)126-83-67-110(6)68-84-126)102-118-38-14-13-37-117(118)101-181(141-45-21-29-53-149(141)205-157)213(193,194)125-81-65-109(5)66-82-125)94-134(133)166(171-164)176-168-136-96-160-159(207-151-55-31-23-47-143(151)183(215(197,198)127-85-69-111(7)70-86-127)103-119-39-15-16-40-120(119)104-184(144-48-24-32-56-152(144)208-160)216(199,200)128-87-71-112(8)72-88-128)95-135(136)167(172-168)175-165-132-92-156-155(91-131(132)163(170-165)173-161)203-147-51-27-19-43-139(147)179(211(189,190)123-77-61-107(3)62-78-123)99-115-35-11-12-36-116(115)100-180(140-44-20-28-52-148(140)204-156)212(191,192)124-79-63-108(4)64-80-124/h9-96H,97-104H2,1-8H3,(H2,169,170,171,172,173,174,175,176).
What are the key properties of CID 177389988?
CID 177389988 has a molecular weight of 3142.06 g/mol, XLogP of 38.96, 16 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177389988 is sourced from PubChem (CID 177389988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).