trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane

C101H142O4S2Sn2 — CID 177391632

About trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane

trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane (PubChem CID 177391632) has the molecular formula C101H142O4S2Sn2 and a molecular weight of 1721.80 g/mol. Its IUPAC name is trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane.

Molecular Properties

• Compound Name: trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane
• PubChem CID: 177391632
• Molecular Formula: C101H142O4S2Sn2
• Molecular Weight: 1721.80 g/mol
• Exact Mass: 1722.84
• IUPAC Name: trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1sc([Sn](C)(C)C)cc1C4(c1ccc(OCC(CC)CCCC)cc1)c1ccc(OCC(CC)CCCC)cc1)C(c1ccc(OCC(CC)CCCC)cc1)(c1ccc(OCC(CC)CCCC)cc1)c1cc([Sn](C)(C)C)sc1-3
• InChI: InChI=1S/C95H124O4S2.6CH3.2Sn/c1-11-21-27-29-31-33-57-93(58-34-32-30-28-22-12-2)87-63-83-89(94(85-55-59-100-91(83)85,73-39-47-77(48-40-73)96-65-69(17-7)35-23-13-3)74-41-49-78(50-42-74)97-66-70(18-8)36-24-14-4)61-81(87)82-62-90-84(64-88(82)93)92-86(56-60-101-92)95(90,75-43-51-79(52-44-75)98-67-71(19-9)37-25-15-5)76-45-53-80(54-46-76)99-68-72(20-10)38-26-16-6;;;;;;;;/h39-56,61-64,69-72H,11-38,57-58,65-68H2,1-10H3;6*1H3
• InChIKey: LXJJENSVRFSSKZ-UHFFFAOYSA-N
• XLogP: 29.77
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1721.80
LogP ≤ 5	29.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane?

The IUPAC name of trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane (CID 177391632) is trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane.

What is the SMILES notation for trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane?

The canonical SMILES for trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane is CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1sc([Sn](C)(C)C)cc1C4(c1ccc(OCC(CC)CCCC)cc1)c1ccc(OCC(CC)CCCC)cc1)C(c1ccc(OCC(CC)CCCC)cc1)(c1ccc(OCC(CC)CCCC)cc1)c1cc([Sn](C)(C)C)sc1-3.

What is the InChIKey of trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane?

The InChIKey is LXJJENSVRFSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H124O4S2.6CH3.2Sn/c1-11-21-27-29-31-33-57-93(58-34-32-30-28-22-12-2)87-63-83-89(94(85-55-59-100-91(83)85,73-39-47-77(48-40-73)96-65-69(17-7)35-23-13-3)74-41-49-78(50-42-74)97-66-70(18-8)36-24-14-4)61-81(87)82-62-90-84(64-88(82)93)92-86(56-60-101-92)95(90,75-43-51-79(52-44-75)98-67-71(19-9)37-25-15-5)76-45-53-80(54-46-76)99-68-72(20-10)38-26-16-6;;;;;;;;/h39-56,61-64,69-72H,11-38,57-58,65-68H2,1-10H3;6*1H3;;.

What are the key properties of trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane?

trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane has a molecular weight of 1721.80 g/mol, XLogP of 29.77, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane is sourced from PubChem (CID 177391632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).