N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine

C61H43N3S — CID 145313933

About N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine

N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine (PubChem CID 145313933) has the molecular formula C61H43N3S and a molecular weight of 850.10 g/mol. Its IUPAC name is N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine.

Molecular Properties

• Compound Name: N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine
• PubChem CID: 145313933
• Molecular Formula: C61H43N3S
• Molecular Weight: 850.10 g/mol
• Exact Mass: 849.32
• IUPAC Name: N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine
• SMILES: C1=CCC(C2=CCC(n3c4ccccc4c4ccc(N(c5ccccc5)c5ccc6c(c5)Sc5ccccc5C65c6ccccc6-n6c7ccccc7c7cccc5c76)cc43)C=C2)C=C1
• InChI: InChI=1S/C61H43N3S/c1-3-16-40(17-4-1)41-30-32-43(33-31-41)63-54-26-11-7-20-46(54)48-36-34-44(38-57(48)63)62(42-18-5-2-6-19-42)45-35-37-52-59(39-45)65-58-29-14-10-24-51(58)61(52)50-23-9-13-28-56(50)64-55-27-12-8-21-47(55)49-22-15-25-53(61)60(49)64/h1-16,18-32,34-40,43H,17,33H2
• InChIKey: UUISZLXRFUEXBM-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.10
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine?

The IUPAC name of N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine (CID 145313933) is N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine.

What is the SMILES notation for N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine?

The canonical SMILES for N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine is C1=CCC(C2=CCC(n3c4ccccc4c4ccc(N(c5ccccc5)c5ccc6c(c5)Sc5ccccc5C65c6ccccc6-n6c7ccccc7c7cccc5c76)cc43)C=C2)C=C1.

What is the InChIKey of N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine?

The InChIKey is UUISZLXRFUEXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43N3S/c1-3-16-40(17-4-1)41-30-32-43(33-31-41)63-54-26-11-7-20-46(54)48-36-34-44(38-57(48)63)62(42-18-5-2-6-19-42)45-35-37-52-59(39-45)65-58-29-14-10-24-51(58)61(52)50-23-9-13-28-56(50)64-55-27-12-8-21-47(55)49-22-15-25-53(61)60(49)64/h1-16,18-32,34-40,43H,17,33H2.

What are the key properties of N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine?

N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine has a molecular weight of 850.10 g/mol, XLogP of 16.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 145313933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).