N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline

C62H46NO2S- — CID 138582629

About N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline

N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline (PubChem CID 138582629) has the molecular formula C62H46NO2S- and a molecular weight of 869.12 g/mol. Its IUPAC name is N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline.

Molecular Properties

• Compound Name: N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline
• PubChem CID: 138582629
• Molecular Formula: C62H46NO2S-
• Molecular Weight: 869.12 g/mol
• Exact Mass: 868.33
• IUPAC Name: N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline
• SMILES: C#[S-]1C2=C(CCC(C3=CC=C(N(c4ccccc4)c4ccccc4C4=CC=CC5Oc6cc7c(cc6OC45)C4(C5=C(C=CCC5)c5ccccc54)c4ccccc4-7)CC3)=C2)c2ccccc21
• InChI: InChI=1S/C62H46NO2S/c1-66-59-29-14-9-22-47(59)48-35-32-40(36-60(48)66)39-30-33-42(34-31-39)63(41-16-3-2-4-17-41)55-27-13-8-21-46(55)49-23-15-28-56-61(49)65-58-38-54-50(37-57(58)64-56)45-20-7-12-26-53(45)62(54)51-24-10-5-18-43(51)44-19-6-11-25-52(44)62/h1-10,12-24,26-30,33,36-38,56,61H,11,25,31-32,34-35H2/q-1
• InChIKey: SOJBWEUIHZWORG-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline?

The IUPAC name of N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline (CID 138582629) is N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline.

What is the SMILES notation for N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline?

The canonical SMILES for N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline is C#[S-]1C2=C(CCC(C3=CC=C(N(c4ccccc4)c4ccccc4C4=CC=CC5Oc6cc7c(cc6OC45)C4(C5=C(C=CCC5)c5ccccc54)c4ccccc4-7)CC3)=C2)c2ccccc21.

What is the InChIKey of N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline?

The InChIKey is SOJBWEUIHZWORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46NO2S/c1-66-59-29-14-9-22-47(59)48-35-32-40(36-60(48)66)39-30-33-42(34-31-39)63(41-16-3-2-4-17-41)55-27-13-8-21-46(55)49-23-15-28-56-61(49)65-58-38-54-50(37-57(58)64-56)45-20-7-12-26-53(45)62(54)51-24-10-5-18-43(51)44-19-6-11-25-52(44)62/h1-10,12-24,26-30,33,36-38,56,61H,11,25,31-32,34-35H2/q-1.

What are the key properties of N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline?

N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline has a molecular weight of 869.12 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-methylidyne-1,2-dihydrodibenzothiophen-3-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-2-spiro[1,2-dihydrofluorene-9,10'-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,16,18-octaene]-16'-ylaniline is sourced from PubChem (CID 138582629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).