10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline

C92H98N2O4S4 — CID 139213188

IUPAC10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline
SMILESCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sc(-c3cccc4nc6c7ccccc7c7ccccc7c6nc34)cc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C92H98N2O4S4/c1-5-9-13-17-21-29-57-95-67-48-40-63(41-49-67)91(64-42-50-68(51-43-64)96-58-30-22-18-14-10-6-2)76-56-61-99-85(76)87-80(91)89-90(101-87)81-88(102-89)86-77(62-79(100-86)75-38-33-39-78-82(75)94-84-74-37-28-26-35-72(74)71-34-25-27-36-73(71)83(84)93-78)92(81,65-44-52-69(53-45-65)97-59-31-23-19-15-11-7-3)66-46-54-70(55-47-66)98-60-32-24-20-16-12-8-4/h25-28,33-56,61-62H,5-24,29-32,57-60H2,1-4H3
InChIKeyQLFSJXRKGIWAHA-UHFFFAOYSA-N
MW1424.07 g/mol
LogP27.84
Rot. Bonds37

About 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline

10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline (PubChem CID 139213188) has the molecular formula C92H98N2O4S4 and a molecular weight of 1424.07 g/mol. Its IUPAC name is 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline
PubChem CID139213188
Molecular FormulaC92H98N2O4S4
Molecular Weight1424.07 g/mol
Exact Mass1422.64
IUPAC Name10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline
SMILESCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sc(-c3cccc4nc6c7ccccc7c7ccccc7c6nc34)cc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C92H98N2O4S4/c1-5-9-13-17-21-29-57-95-67-48-40-63(41-49-67)91(64-42-50-68(51-43-64)96-58-30-22-18-14-10-6-2)76-56-61-99-85(76)87-80(91)89-90(101-87)81-88(102-89)86-77(62-79(100-86)75-38-33-39-78-82(75)94-84-74-37-28-26-35-72(74)71-34-25-27-36-73(71)83(84)93-78)92(81,65-44-52-69(53-45-65)97-59-31-23-19-15-11-7-3)66-46-54-70(55-47-66)98-60-32-24-20-16-12-8-4/h25-28,33-56,61-62H,5-24,29-32,57-60H2,1-4H3
InChIKeyQLFSJXRKGIWAHA-UHFFFAOYSA-N
XLogP27.84
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001424.07
LogP ≤ 527.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline?
The IUPAC name of 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline (CID 139213188) is 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline is CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sc(-c3cccc4nc6c7ccccc7c7ccccc7c6nc34)cc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline?
The InChIKey is QLFSJXRKGIWAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H98N2O4S4/c1-5-9-13-17-21-29-57-95-67-48-40-63(41-49-67)91(64-42-50-68(51-43-64)96-58-30-22-18-14-10-6-2)76-56-61-99-85(76)87-80(91)89-90(101-87)81-88(102-89)86-77(62-79(100-86)75-38-33-39-78-82(75)94-84-74-37-28-26-35-72(74)71-34-25-27-36-73(71)83(84)93-78)92(81,65-44-52-69(53-45-65)97-59-31-23-19-15-11-7-3)66-46-54-70(55-47-66)98-60-32-24-20-16-12-8-4/h25-28,33-56,61-62H,5-24,29-32,57-60H2,1-4H3.
What are the key properties of 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline?
10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline has a molecular weight of 1424.07 g/mol, XLogP of 27.84, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,3,13,13-tetrakis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 139213188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).