7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene

C180H238Br2S10 — CID 167574891

IUPAC7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
SMILESCCCCCCC(CCCC)Cc1ccc(C2(c3ccc(CC(CCCC)CCCCCC)cc3)c3cc(Br)sc3-c3sc4c5c(sc4c32)-c2sc3cc(Br)sc3c2C5(c2ccc(CC(CCCC)CCCCCC)cc2)c2ccc(CC(CCCC)CCCCCC)cc2)cc1.CCCCCCC(CCCC)Cc1ccc(C2(c3ccc(CC(CCCC)CCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sc3ccsc3c2C5(c2ccc(CC(CCCC)CCCCCC)cc2)c2ccc(CC(CCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C90H118Br2S5.C90H120S5/c1-9-17-25-29-37-63(33-21-13-5)57-67-41-49-71(50-42-67)89(72-51-43-68(44-52-72)58-64(34-22-14-6)38-30-26-18-10-2)75-61-77(91)94-82(75)84-80(89)86-88(96-84)81-87(97-86)85-79(83-76(93-85)62-78(92)95-83)90(81,73-53-45-69(46-54-73)59-65(35-23-15-7)39-31-27-19-11-3)74-55-47-70(48-56-74)60-66(36-24-16-8)40-32-28-20-12-4;1-9-17-25-29-37-65(33-21-13-5)61-69-41-49-73(50-42-69)89(74-51-43-70(44-52-74)62-66(34-22-14-6)38-30-26-18-10-2)77-57-59-91-82(77)84-80(89)86-88(94-84)81-87(95-86)85-79(83-78(93-85)58-60-92-83)90(81,75-53-45-71(46-54-75)63-67(35-23-15-7)39-31-27-19-11-3)76-55-47-72(48-56-76)64-68(36-24-16-8)40-32-28-20-12-4/h41-56,61-66H,9-40,57-60H2,1-8H3;41-60,65-68H,9-40,61-64H2,1-8H3
InChIKeyGJXTXRWTHSPTNX-UHFFFAOYSA-N
MW2882.36 g/mol
LogP62.13
Rot. Bonds88

About 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene

7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene (PubChem CID 167574891) has the molecular formula C180H238Br2S10 and a molecular weight of 2882.36 g/mol. Its IUPAC name is 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene.

Molecular Properties

Compound Name7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
PubChem CID167574891
Molecular FormulaC180H238Br2S10
Molecular Weight2882.36 g/mol
Exact Mass2877.42
IUPAC Name7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
SMILESCCCCCCC(CCCC)Cc1ccc(C2(c3ccc(CC(CCCC)CCCCCC)cc3)c3cc(Br)sc3-c3sc4c5c(sc4c32)-c2sc3cc(Br)sc3c2C5(c2ccc(CC(CCCC)CCCCCC)cc2)c2ccc(CC(CCCC)CCCCCC)cc2)cc1.CCCCCCC(CCCC)Cc1ccc(C2(c3ccc(CC(CCCC)CCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sc3ccsc3c2C5(c2ccc(CC(CCCC)CCCCCC)cc2)c2ccc(CC(CCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C90H118Br2S5.C90H120S5/c1-9-17-25-29-37-63(33-21-13-5)57-67-41-49-71(50-42-67)89(72-51-43-68(44-52-72)58-64(34-22-14-6)38-30-26-18-10-2)75-61-77(91)94-82(75)84-80(89)86-88(96-84)81-87(97-86)85-79(83-76(93-85)62-78(92)95-83)90(81,73-53-45-69(46-54-73)59-65(35-23-15-7)39-31-27-19-11-3)74-55-47-70(48-56-74)60-66(36-24-16-8)40-32-28-20-12-4;1-9-17-25-29-37-65(33-21-13-5)61-69-41-49-73(50-42-69)89(74-51-43-70(44-52-74)62-66(34-22-14-6)38-30-26-18-10-2)77-57-59-91-82(77)84-80(89)86-88(94-84)81-87(95-86)85-79(83-78(93-85)58-60-92-83)90(81,75-53-45-71(46-54-75)63-67(35-23-15-7)39-31-27-19-11-3)76-55-47-72(48-56-76)64-68(36-24-16-8)40-32-28-20-12-4/h41-56,61-66H,9-40,57-60H2,1-8H3;41-60,65-68H,9-40,61-64H2,1-8H3
InChIKeyGJXTXRWTHSPTNX-UHFFFAOYSA-N
XLogP62.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds88
Heavy Atoms192
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002882.36
LogP ≤ 562.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene?
The IUPAC name of 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene (CID 167574891) is 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene.
What is the SMILES notation for 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene?
The canonical SMILES for 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene is CCCCCCC(CCCC)Cc1ccc(C2(c3ccc(CC(CCCC)CCCCCC)cc3)c3cc(Br)sc3-c3sc4c5c(sc4c32)-c2sc3cc(Br)sc3c2C5(c2ccc(CC(CCCC)CCCCCC)cc2)c2ccc(CC(CCCC)CCCCCC)cc2)cc1.CCCCCCC(CCCC)Cc1ccc(C2(c3ccc(CC(CCCC)CCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sc3ccsc3c2C5(c2ccc(CC(CCCC)CCCCCC)cc2)c2ccc(CC(CCCC)CCCCCC)cc2)cc1.
What is the InChIKey of 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene?
The InChIKey is GJXTXRWTHSPTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H118Br2S5.C90H120S5/c1-9-17-25-29-37-63(33-21-13-5)57-67-41-49-71(50-42-67)89(72-51-43-68(44-52-72)58-64(34-22-14-6)38-30-26-18-10-2)75-61-77(91)94-82(75)84-80(89)86-88(96-84)81-87(97-86)85-79(83-76(93-85)62-78(92)95-83)90(81,73-53-45-69(46-54-73)59-65(35-23-15-7)39-31-27-19-11-3)74-55-47-70(48-56-74)60-66(36-24-16-8)40-32-28-20-12-4;1-9-17-25-29-37-65(33-21-13-5)61-69-41-49-73(50-42-69)89(74-51-43-70(44-52-74)62-66(34-22-14-6)38-30-26-18-10-2)77-57-59-91-82(77)84-80(89)86-88(94-84)81-87(95-86)85-79(83-78(93-85)58-60-92-83)90(81,75-53-45-71(46-54-75)63-67(35-23-15-7)39-31-27-19-11-3)76-55-47-72(48-56-76)64-68(36-24-16-8)40-32-28-20-12-4/h41-56,61-66H,9-40,57-60H2,1-8H3;41-60,65-68H,9-40,61-64H2,1-8H3.
What are the key properties of 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene?
7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene has a molecular weight of 2882.36 g/mol, XLogP of 62.13, 88 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene is sourced from PubChem (CID 167574891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).