3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde

C174H197Br2N3O10S4 — CID 158036246

About 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde

3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde (PubChem CID 158036246) has the molecular formula C174H197Br2N3O10S4 and a molecular weight of 2778.58 g/mol. Its IUPAC name is 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde.

Molecular Properties

• Compound Name: 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde
• PubChem CID: 158036246
• Molecular Formula: C174H197Br2N3O10S4
• Molecular Weight: 2778.58 g/mol
• Exact Mass: 2774.22
• IUPAC Name: 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde
• SMILES: C=O.CC(C)(C)c1cc(-c2ccc3[nH]c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4c3c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2scc(-c3ccccc3OCCCCOc3ccccc3-c3csc(-n4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc54)c3O)c2O)cc(C(C)(C)C)c1.CCOCOc1c(-c2ccccc2OCCCCOc2ccccc2-c2csc(Br)c2OCC)csc1Br
• InChI: InChI=1S/C104H116N2O4S2.C40H49N.C29H30Br2O5S2.CH2O/c1-97(2,3)71-45-67(46-72(57-71)98(4,5)6)63-35-39-87-81(53-63)82-54-64(68-47-73(99(7,8)9)58-74(48-68)100(10,11)12)36-40-88(82)105(87)95-93(107)85(61-111-95)79-31-25-27-33-91(79)109-43-29-30-44-110-92-34-28-26-32-80(92)86-62-112-96(94(86)108)106-89-41-37-65(69-49-75(101(13,14)15)59-76(50-69)102(16,17)18)55-83(89)84-56-66(38-42-90(84)106)70-51-77(103(19,20)21)60-78(52-70)104(22,23)24;1-37(2,3)29-17-27(18-30(23-29)38(4,5)6)25-13-15-35-33(21-25)34-22-26(14-16-36(34)41-35)28-19-31(39(7,8)9)24-32(20-28)40(10,11)12;1-3-32-19-36-27-23(18-38-29(27)31)21-12-6-8-14-25(21)35-16-10-9-15-34-24-13-7-5-11-20(24)22-17-37-28(30)26(22)33-4-2;1-2/h25-28,31-42,45-62,107-108H,29-30,43-44H2,1-24H3;13-24,41H,1-12H3;5-8,11-14,17-18H,3-4,9-10,15-16,19H2,1-2H3;1H2
• InChIKey: FHTWMVVJBOKTIT-UHFFFAOYSA-N
• XLogP: 51.37
• TPSA: 147.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2778.58
LogP ≤ 5	51.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde?

The IUPAC name of 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde (CID 158036246) is 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde.

What is the SMILES notation for 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde?

The canonical SMILES for 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde is C=O.CC(C)(C)c1cc(-c2ccc3[nH]c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4c3c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2scc(-c3ccccc3OCCCCOc3ccccc3-c3csc(-n4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc54)c3O)c2O)cc(C(C)(C)C)c1.CCOCOc1c(-c2ccccc2OCCCCOc2ccccc2-c2csc(Br)c2OCC)csc1Br.

What is the InChIKey of 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde?

The InChIKey is FHTWMVVJBOKTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H116N2O4S2.C40H49N.C29H30Br2O5S2.CH2O/c1-97(2,3)71-45-67(46-72(57-71)98(4,5)6)63-35-39-87-81(53-63)82-54-64(68-47-73(99(7,8)9)58-74(48-68)100(10,11)12)36-40-88(82)105(87)95-93(107)85(61-111-95)79-31-25-27-33-91(79)109-43-29-30-44-110-92-34-28-26-32-80(92)86-62-112-96(94(86)108)106-89-41-37-65(69-49-75(101(13,14)15)59-76(50-69)102(16,17)18)55-83(89)84-56-66(38-42-90(84)106)70-51-77(103(19,20)21)60-78(52-70)104(22,23)24;1-37(2,3)29-17-27(18-30(23-29)38(4,5)6)25-13-15-35-33(21-25)34-22-26(14-16-36(34)41-35)28-19-31(39(7,8)9)24-32(20-28)40(10,11)12;1-3-32-19-36-27-23(18-38-29(27)31)21-12-6-8-14-25(21)35-16-10-9-15-34-24-13-7-5-11-20(24)22-17-37-28(30)26(22)33-4-2;1-2/h25-28,31-42,45-62,107-108H,29-30,43-44H2,1-24H3;13-24,41H,1-12H3;5-8,11-14,17-18H,3-4,9-10,15-16,19H2,1-2H3;1H2.

What are the key properties of 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde?

3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde has a molecular weight of 2778.58 g/mol, XLogP of 51.37, 32 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole;2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-[2-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-bromo-4-[2-[4-[2-[5-bromo-4-(ethoxymethoxy)thiophen-3-yl]phenoxy]butoxy]phenyl]-3-ethoxythiophene;formaldehyde is sourced from PubChem (CID 158036246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).