CID 177489378

C140H184N16S16 — CID 177489378

About CID 177489378

CID 177489378 (PubChem CID 177489378) has the molecular formula C140H184N16S16 and a molecular weight of 2604.20 g/mol.

Molecular Properties

• Compound Name: CID 177489378
• PubChem CID: 177489378
• Molecular Formula: C140H184N16S16
• Molecular Weight: 2604.20 g/mol
• Exact Mass: 2601.04
• IUPAC Name: —
• SMILES: CCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)SCCSc1cc4c6nc7nc(nc8[nH]c(nc9nc(nc([nH]6)c4cc1SCCS5)-c1cc(SCCCCCC)c(SCCCCCC)cc1-9)c1cc(SCCCCCC)c(SCCCCCC)cc81)-c1cc(SCCCCCC)c(SCCCCCC)cc1-7)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1cc(SCCCCCC)c(SCCCCCC)cc21
• InChI: InChI=1S/C140H184N16S16/c1-13-25-37-49-61-157-109-77-93-94(78-110(109)158-62-50-38-26-14-2)126-141-125(93)143-129-97-81-113(161-65-53-41-29-17-5)117(165-69-57-45-33-21-9)85-101(97)133(147-129)151-137-105-89-121-122(90-106(105)138(155-137)152-134-102-86-118(166-70-58-46-34-22-10)114(162-66-54-42-30-18-6)82-98(102)130(144-126)148-134)170-75-76-172-124-92-108-107(91-123(124)171-74-73-169-121)139-153-135-103-87-119(167-71-59-47-35-23-11)115(163-67-55-43-31-19-7)83-99(103)131(149-135)145-127-95-79-111(159-63-51-39-27-15-3)112(160-64-52-40-28-16-4)80-96(95)128(142-127)146-132-100-84-116(164-68-56-44-32-20-8)120(168-72-60-48-36-24-12)88-104(100)136(150-132)154-140(108)156-139/h77-92H,13-76H2,1-12H3,(H2,141,143,144,147,148,151,152,155)(H2,142,145,146,149,150,153,154,156)
• InChIKey: RVVDLSXDGHPZFC-UHFFFAOYSA-N
• XLogP: 48.20
• TPSA: 217.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 72
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2604.20
LogP ≤ 5	48.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 177489378?

The IUPAC name of CID 177489378 (CID 177489378) is not available.

What is the SMILES notation for CID 177489378?

The canonical SMILES for CID 177489378 is CCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)SCCSc1cc4c6nc7nc(nc8[nH]c(nc9nc(nc([nH]6)c4cc1SCCS5)-c1cc(SCCCCCC)c(SCCCCCC)cc1-9)c1cc(SCCCCCC)c(SCCCCCC)cc81)-c1cc(SCCCCCC)c(SCCCCCC)cc1-7)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1cc(SCCCCCC)c(SCCCCCC)cc21.

What is the InChIKey of CID 177489378?

The InChIKey is RVVDLSXDGHPZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H184N16S16/c1-13-25-37-49-61-157-109-77-93-94(78-110(109)158-62-50-38-26-14-2)126-141-125(93)143-129-97-81-113(161-65-53-41-29-17-5)117(165-69-57-45-33-21-9)85-101(97)133(147-129)151-137-105-89-121-122(90-106(105)138(155-137)152-134-102-86-118(166-70-58-46-34-22-10)114(162-66-54-42-30-18-6)82-98(102)130(144-126)148-134)170-75-76-172-124-92-108-107(91-123(124)171-74-73-169-121)139-153-135-103-87-119(167-71-59-47-35-23-11)115(163-67-55-43-31-19-7)83-99(103)131(149-135)145-127-95-79-111(159-63-51-39-27-15-3)112(160-64-52-40-28-16-4)80-96(95)128(142-127)146-132-100-84-116(164-68-56-44-32-20-8)120(168-72-60-48-36-24-12)88-104(100)136(150-132)154-140(108)156-139/h77-92H,13-76H2,1-12H3,(H2,141,143,144,147,148,151,152,155)(H2,142,145,146,149,150,153,154,156).

What are the key properties of CID 177489378?

CID 177489378 has a molecular weight of 2604.20 g/mol, XLogP of 48.20, 72 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177489378 is sourced from PubChem (CID 177489378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).