9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C157H196B2Br4N2O4S4 — CID 161324730

IUPAC9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESBrc1c2ccccc2c(Br)c2ccccc12.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7c(s6)c6sc(C)cc6n7CCCCCC)ccc4-5)c4ccccc34)cc21.CCCCCCn1c2cc(Br)sc2c2sc(Br)cc21
InChIInChI=1S/C88H109NS2.C41H64B2O4.C14H15Br2NS2.C14H8Br2/c1-8-13-18-23-27-35-52-87(53-36-28-24-19-14-9-2)76-57-63(6)44-48-68(76)70-50-46-66(60-78(70)87)83-72-40-31-33-42-74(72)84(75-43-34-32-41-73(75)83)67-47-51-71-69-49-45-65(82-62-81-86(91-82)85-80(58-64(7)90-85)89(81)56-39-22-17-12-5)59-77(69)88(79(71)61-67,54-37-29-25-20-15-10-3)55-38-30-26-21-16-11-4;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-2-3-4-5-6-17-9-7-11(15)18-13(9)14-10(17)8-12(16)19-14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h31-34,40-51,57-62H,8-30,35-39,52-56H2,1-7H3;23-26,29-30H,11-22,27-28H2,1-10H3;7-8H,2-6H2,1H3;1-8H
InChIKeyVKPRZLLIZMJBPW-UHFFFAOYSA-N
MW2644.81 g/mol
LogP51.55
Rot. Bonds57

About 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 161324730) has the molecular formula C157H196B2Br4N2O4S4 and a molecular weight of 2644.81 g/mol. Its IUPAC name is 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID161324730
Molecular FormulaC157H196B2Br4N2O4S4
Molecular Weight2644.81 g/mol
Exact Mass2639.10
IUPAC Name9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESBrc1c2ccccc2c(Br)c2ccccc12.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7c(s6)c6sc(C)cc6n7CCCCCC)ccc4-5)c4ccccc34)cc21.CCCCCCn1c2cc(Br)sc2c2sc(Br)cc21
InChIInChI=1S/C88H109NS2.C41H64B2O4.C14H15Br2NS2.C14H8Br2/c1-8-13-18-23-27-35-52-87(53-36-28-24-19-14-9-2)76-57-63(6)44-48-68(76)70-50-46-66(60-78(70)87)83-72-40-31-33-42-74(72)84(75-43-34-32-41-73(75)83)67-47-51-71-69-49-45-65(82-62-81-86(91-82)85-80(58-64(7)90-85)89(81)56-39-22-17-12-5)59-77(69)88(79(71)61-67,54-37-29-25-20-15-10-3)55-38-30-26-21-16-11-4;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-2-3-4-5-6-17-9-7-11(15)18-13(9)14-10(17)8-12(16)19-14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h31-34,40-51,57-62H,8-30,35-39,52-56H2,1-7H3;23-26,29-30H,11-22,27-28H2,1-10H3;7-8H,2-6H2,1H3;1-8H
InChIKeyVKPRZLLIZMJBPW-UHFFFAOYSA-N
XLogP51.55
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms173
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002644.81
LogP ≤ 551.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 161324730) is 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is Brc1c2ccccc2c(Br)c2ccccc12.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7c(s6)c6sc(C)cc6n7CCCCCC)ccc4-5)c4ccccc34)cc21.CCCCCCn1c2cc(Br)sc2c2sc(Br)cc21.
What is the InChIKey of 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is VKPRZLLIZMJBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H109NS2.C41H64B2O4.C14H15Br2NS2.C14H8Br2/c1-8-13-18-23-27-35-52-87(53-36-28-24-19-14-9-2)76-57-63(6)44-48-68(76)70-50-46-66(60-78(70)87)83-72-40-31-33-42-74(72)84(75-43-34-32-41-73(75)83)67-47-51-71-69-49-45-65(82-62-81-86(91-82)85-80(58-64(7)90-85)89(81)56-39-22-17-12-5)59-77(69)88(79(71)61-67,54-37-29-25-20-15-10-3)55-38-30-26-21-16-11-4;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-2-3-4-5-6-17-9-7-11(15)18-13(9)14-10(17)8-12(16)19-14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h31-34,40-51,57-62H,8-30,35-39,52-56H2,1-7H3;23-26,29-30H,11-22,27-28H2,1-10H3;7-8H,2-6H2,1H3;1-8H.
What are the key properties of 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 2644.81 g/mol, XLogP of 51.55, 57 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dibromoanthracene;4,10-dibromo-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;7-hexyl-4-methyl-10-[7-[10-(7-methyl-9,9-dioctylfluoren-2-yl)anthracen-9-yl]-9,9-dioctylfluoren-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 161324730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).