N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine

C49H35NO2 — CID 138581498

About N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine

N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine (PubChem CID 138581498) has the molecular formula C49H35NO2 and a molecular weight of 669.82 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine.

Molecular Properties

• Compound Name: N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine
• PubChem CID: 138581498
• Molecular Formula: C49H35NO2
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.27
• IUPAC Name: N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine
• SMILES: C1=CCCC(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)Oc2cc4c(cc2O3)C2(C3=C4C=CCC3)c3ccccc3-c3ccccc32)=C1
• InChI: InChI=1S/C49H35NO2/c1-3-13-32(14-4-1)33-23-25-35(26-24-33)50(34-15-5-2-6-16-34)36-27-28-45-46(29-36)52-47-30-40-39-19-9-12-22-43(39)49(44(40)31-48(47)51-45)41-20-10-7-17-37(41)38-18-8-11-21-42(38)49/h1-5,7-11,13-15,17-21,23-31H,6,12,16,22H2
• InChIKey: GHLJLCYHVCEBFK-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine?

The IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine (CID 138581498) is N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine.

What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine?

The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine is C1=CCCC(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)Oc2cc4c(cc2O3)C2(C3=C4C=CCC3)c3ccccc3-c3ccccc32)=C1.

What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine?

The InChIKey is GHLJLCYHVCEBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NO2/c1-3-13-32(14-4-1)33-23-25-35(26-24-33)50(34-15-5-2-6-16-34)36-27-28-45-46(29-36)52-47-30-40-39-19-9-12-22-43(39)49(44(40)31-48(47)51-45)41-20-10-7-17-37(41)38-18-8-11-21-42(38)49/h1-5,7-11,13-15,17-21,23-31H,6,12,16,22H2.

What are the key properties of N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine?

N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine has a molecular weight of 669.82 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-18-amine is sourced from PubChem (CID 138581498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).