7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine

C98H102F2N2O2S — CID 174318527

About 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine

7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine (PubChem CID 174318527) has the molecular formula C98H102F2N2O2S and a molecular weight of 1409.97 g/mol. Its IUPAC name is 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine.

Molecular Properties

• Compound Name: 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine
• PubChem CID: 174318527
• Molecular Formula: C98H102F2N2O2S
• Molecular Weight: 1409.97 g/mol
• Exact Mass: 1408.76
• IUPAC Name: 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine
• SMILES: C=CC1=CCC(OC2=CC=C(C3(C4C=CC(C(C)(C)C)=CC4)C4=C(CCC(N(c5ccc6c(c5)SC5C=C(N(C7=CCC(F)CC7)c7ccc8c(c7)C(c7ccc(OC9=CCC(C=C)C=C9)cc7)(c7ccc(C(C)(C)C)cc7)C7=C8CCCC7)C=CC65)C5CC=C(F)CC5)=C4)C4=C3CCC=C4)CC2)C=C1
• InChI: InChI=1S/C98H102F2N2O2S/c1-9-63-19-47-79(48-20-63)103-81-51-31-69(32-52-81)97(67-27-23-65(24-28-67)95(3,4)5)89-17-13-11-15-83(89)85-55-43-75(59-91(85)97)101(73-39-35-71(99)36-40-73)77-45-57-87-88-58-46-78(62-94(88)105-93(87)61-77)102(74-41-37-72(100)38-42-74)76-44-56-86-84-16-12-14-18-90(84)98(92(86)60-76,68-29-25-66(26-30-68)96(6,7)8)70-33-53-82(54-34-70)104-80-49-21-64(10-2)22-50-80/h9-11,15,19-21,23-27,29-31,33-35,41,44-47,49-51,53-54,56-62,64,67,72-73,79,88,94H,1-2,12-14,16-18,22,28,32,36-40,42-43,48,52,55H2,3-8H3
• InChIKey: PQMVHFCSYBTNMA-UHFFFAOYSA-N
• XLogP: 26.05
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.97
LogP ≤ 5	26.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine?

The IUPAC name of 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine (CID 174318527) is 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine.

What is the SMILES notation for 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine?

The canonical SMILES for 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine is C=CC1=CCC(OC2=CC=C(C3(C4C=CC(C(C)(C)C)=CC4)C4=C(CCC(N(c5ccc6c(c5)SC5C=C(N(C7=CCC(F)CC7)c7ccc8c(c7)C(c7ccc(OC9=CCC(C=C)C=C9)cc7)(c7ccc(C(C)(C)C)cc7)C7=C8CCCC7)C=CC65)C5CC=C(F)CC5)=C4)C4=C3CCC=C4)CC2)C=C1.

What is the InChIKey of 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine?

The InChIKey is PQMVHFCSYBTNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H102F2N2O2S/c1-9-63-19-47-79(48-20-63)103-81-51-31-69(32-52-81)97(67-27-23-65(24-28-67)95(3,4)5)89-17-13-11-15-83(89)85-55-43-75(59-91(85)97)101(73-39-35-71(99)36-40-73)77-45-57-87-88-58-46-78(62-94(88)105-93(87)61-77)102(74-41-37-72(100)38-42-74)76-44-56-86-84-16-12-14-18-90(84)98(92(86)60-76,68-29-25-66(26-30-68)96(6,7)8)70-33-53-82(54-34-70)104-80-49-21-64(10-2)22-50-80/h9-11,15,19-21,23-27,29-31,33-35,41,44-47,49-51,53-54,56-62,64,67,72-73,79,88,94H,1-2,12-14,16-18,22,28,32,36-40,42-43,48,52,55H2,3-8H3.

What are the key properties of 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine?

7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine has a molecular weight of 1409.97 g/mol, XLogP of 26.05, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[9-(4-tert-butylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-3-N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,5-dien-1-yl)oxyphenyl]-5,6,7,8-tetrahydrofluoren-2-yl]-3-N-(4-fluorocyclohexen-1-yl)-7-N-(4-fluorocyclohex-3-en-1-yl)-4a,9b-dihydrodibenzothiophene-3,7-diamine is sourced from PubChem (CID 174318527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).