butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine

C50H44N2 — CID 145353676

About butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine

butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine (PubChem CID 145353676) has the molecular formula C50H44N2 and a molecular weight of 672.92 g/mol. Its IUPAC name is butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine.

Molecular Properties

• Compound Name: butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine
• PubChem CID: 145353676
• Molecular Formula: C50H44N2
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.35
• IUPAC Name: butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine
• SMILES: C=C/C=C\C(Nc1ccc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)cc1)=C(/C)N.CCCC
• InChI: InChI=1S/C46H34N2.C4H10/c1-3-4-17-44(29(2)47)48-35-22-18-30(19-23-35)33-20-24-36-34(26-33)21-25-39-40-27-31-11-5-6-12-32(31)28-43(40)46(45(36)39)41-15-9-7-13-37(41)38-14-8-10-16-42(38)46;1-3-4-2/h3-28,48H,1,47H2,2H3;3-4H2,1-2H3/b17-4-,44-29-
• InChIKey: VLUHJTIQELDRHE-CRHYEHJJSA-N
• XLogP: 13.15
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine?

The IUPAC name of butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine (CID 145353676) is butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine.

What is the SMILES notation for butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine?

The canonical SMILES for butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine is C=C/C=C\C(Nc1ccc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)cc1)=C(/C)N.CCCC.

What is the InChIKey of butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine?

The InChIKey is VLUHJTIQELDRHE-CRHYEHJJSA-N. The full InChI is InChI=1S/C46H34N2.C4H10/c1-3-4-17-44(29(2)47)48-35-22-18-30(19-23-35)33-20-24-36-34(26-33)21-25-39-40-27-31-11-5-6-12-32(31)28-43(40)46(45(36)39)41-15-9-7-13-37(41)38-14-8-10-16-42(38)46;1-3-4-2/h3-28,48H,1,47H2,2H3;3-4H2,1-2H3/b17-4-,44-29-;.

What are the key properties of butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine?

butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine has a molecular weight of 672.92 g/mol, XLogP of 13.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for butane;(2Z,4Z)-3-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)hepta-2,4,6-triene-2,3-diamine is sourced from PubChem (CID 145353676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).