spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]

C37H32N4+2 — CID 176869753

IUPACspiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]
SMILESc1cc2cc(c1)C1(c3cccc(c3)-n3cc[n+](c3)C3CCCCC3[n+]3ccn-2c3)c2ccccc2-c2ccccc21
InChIInChI=1S/C37H32N4/c1-3-15-33-31(13-1)32-14-2-4-16-34(32)37(33)27-9-7-11-29(23-27)38-19-21-40(25-38)35-17-5-6-18-36(35)41-22-20-39(26-41)30-12-8-10-28(37)24-30/h1-4,7-16,19-26,35-36H,5-6,17-18H2/q+2
InChIKeySVBUFRDRDWPTIS-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.88
Rot. Bonds

About spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]

spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene] (PubChem CID 176869753) has the molecular formula C37H32N4+2 and a molecular weight of 532.69 g/mol. Its IUPAC name is spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene].

Molecular Properties

Compound Namespiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]
PubChem CID176869753
Molecular FormulaC37H32N4+2
Molecular Weight532.69 g/mol
Exact Mass532.26
IUPAC Namespiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]
SMILESc1cc2cc(c1)C1(c3cccc(c3)-n3cc[n+](c3)C3CCCCC3[n+]3ccn-2c3)c2ccccc2-c2ccccc21
InChIInChI=1S/C37H32N4/c1-3-15-33-31(13-1)32-14-2-4-16-34(32)37(33)27-9-7-11-29(23-27)38-19-21-40(25-38)35-17-5-6-18-36(35)41-22-20-39(26-41)30-12-8-10-28(37)24-30/h1-4,7-16,19-26,35-36H,5-6,17-18H2/q+2
InChIKeySVBUFRDRDWPTIS-UHFFFAOYSA-N
XLogP6.88
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]?
The IUPAC name of spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene] (CID 176869753) is spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene].
What is the SMILES notation for spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]?
The canonical SMILES for spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene] is c1cc2cc(c1)C1(c3cccc(c3)-n3cc[n+](c3)C3CCCCC3[n+]3ccn-2c3)c2ccccc2-c2ccccc21.
What is the InChIKey of spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]?
The InChIKey is SVBUFRDRDWPTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4/c1-3-15-33-31(13-1)32-14-2-4-16-34(32)37(33)27-9-7-11-29(23-27)38-19-21-40(25-38)35-17-5-6-18-36(35)41-22-20-39(26-41)30-12-8-10-28(37)24-30/h1-4,7-16,19-26,35-36H,5-6,17-18H2/q+2.
What are the key properties of spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]?
spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene] has a molecular weight of 532.69 g/mol, XLogP of 6.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene] is sourced from PubChem (CID 176869753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).