bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene

C201H241N6O5S3+ — CID 157165499

About bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene

bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene (PubChem CID 157165499) has the molecular formula C201H241N6O5S3+ and a molecular weight of 2917.38 g/mol. Its IUPAC name is bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene.

Molecular Properties

• Compound Name: bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene
• PubChem CID: 157165499
• Molecular Formula: C201H241N6O5S3+
• Molecular Weight: 2917.38 g/mol
• Exact Mass: 2914.79
• IUPAC Name: bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene
• SMILES: CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ccsc12.CC(C)(C)c1cccc2ccsc12.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1-c1ccccc1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC1=C(c2ccc(N(c3ccccc3)C(C)(C)C)cc2O)C(=O)/C1=C1\C=C/C(=[N+](\c2ccccc2)C(C)(C)C)C=C1O
• InChI: InChI=1S/C37H38N2O3.C16H18.2C14H16.4C13H15N.2C12H14S.2C10H14.2C8H12O.C8H12S/c1-24-33(29-20-18-27(22-31(29)40)38(36(2,3)4)25-14-10-8-11-15-25)35(42)34(24)30-21-19-28(23-32(30)41)39(37(5,6)7)26-16-12-9-13-17-26;1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;2*1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;2*1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;2*1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;2*1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;2*1-10(2,3)9-7-5-4-6-8-9;3*1-8(2,3)7-5-4-6-9-7/h8-23H,1-7H3,(H,40,41);4-12H,1-3H3;2*4-10H,1-3H3;4*4-9H,1-3H3;2*4-8H,1-3H3;2*4-8H,1-3H3;3*4-6H,1-3H3/p+1
• InChIKey: AMWANFPNYCKILF-UHFFFAOYSA-O
• XLogP: 58.20
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2917.38
LogP ≤ 5	58.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene?

The IUPAC name of bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene (CID 157165499) is bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene.

What is the SMILES notation for bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene?

The canonical SMILES for bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene is CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ccsc12.CC(C)(C)c1cccc2ccsc12.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1-c1ccccc1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC1=C(c2ccc(N(c3ccccc3)C(C)(C)C)cc2O)C(=O)/C1=C1\C=C/C(=[N+](\c2ccccc2)C(C)(C)C)C=C1O.

What is the InChIKey of bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene?

The InChIKey is AMWANFPNYCKILF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H38N2O3.C16H18.2C14H16.4C13H15N.2C12H14S.2C10H14.2C8H12O.C8H12S/c1-24-33(29-20-18-27(22-31(29)40)38(36(2,3)4)25-14-10-8-11-15-25)35(42)34(24)30-21-19-28(23-32(30)41)39(37(5,6)7)26-16-12-9-13-17-26;1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;2*1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;2*1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;2*1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;2*1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;2*1-10(2,3)9-7-5-4-6-8-9;3*1-8(2,3)7-5-4-6-9-7/h8-23H,1-7H3,(H,40,41);4-12H,1-3H3;2*4-10H,1-3H3;4*4-9H,1-3H3;2*4-8H,1-3H3;2*4-8H,1-3H3;3*4-6H,1-3H3/p+1.

What are the key properties of bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene?

bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene has a molecular weight of 2917.38 g/mol, XLogP of 58.20, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene is sourced from PubChem (CID 157165499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).