18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene]

C65H44N4 — CID 71052451

About 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene]

18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene] (PubChem CID 71052451) has the molecular formula C65H44N4 and a molecular weight of 881.09 g/mol. Its IUPAC name is 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene].

Molecular Properties

• Compound Name: 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene]
• PubChem CID: 71052451
• Molecular Formula: C65H44N4
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.36
• IUPAC Name: 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene]
• SMILES: Cc1cc2nc3c1ccc1ccc(nc13)-c1ccc(cc1)C1(c3ccc(cc3)-c3ccc4ccc5c(C)cc(nc5c4n3)C2C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C65H44N4/c1-38-34-59-40(3)60-35-39(2)52-29-19-46-23-33-58(67-62(46)64(52)69-60)44-16-26-50(27-17-44)65(49-24-14-43(15-25-49)57-32-22-45-18-28-51(38)63(68-59)61(45)66-57)55-36-47(41-10-6-4-7-11-41)20-30-53(55)54-31-21-48(37-56(54)65)42-12-8-5-9-13-42/h4-37,40H,1-3H3
• InChIKey: SVBMOLAUHURDCQ-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene]?

The IUPAC name of 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene] (CID 71052451) is 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene].

What is the SMILES notation for 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene]?

The canonical SMILES for 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene] is Cc1cc2nc3c1ccc1ccc(nc13)-c1ccc(cc1)C1(c3ccc(cc3)-c3ccc4ccc5c(C)cc(nc5c4n3)C2C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21.

What is the InChIKey of 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene]?

The InChIKey is SVBMOLAUHURDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N4/c1-38-34-59-40(3)60-35-39(2)52-29-19-46-23-33-58(67-62(46)64(52)69-60)44-16-26-50(27-17-44)65(49-24-14-43(15-25-49)57-32-22-45-18-28-51(38)63(68-59)61(45)66-57)55-36-47(41-10-6-4-7-11-41)20-30-53(55)54-31-21-48(37-56(54)65)42-12-8-5-9-13-42/h4-37,40H,1-3H3.

What are the key properties of 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene]?

18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene] has a molecular weight of 881.09 g/mol, XLogP of 15.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21,24-trimethyl-2',7'-diphenylspiro[31,34,35,38-tetrazanonacyclo[20.8.4.411,20.22,5.27,10.025,33.028,32.014,37.017,36]dotetraconta-1(31),2(42),3,5(41),7,9,11(38),12,14(37),15,17(36),18,20(35),22(34),23,25(33),26,28(32),29,39-icosaene-6,9'-fluorene] is sourced from PubChem (CID 71052451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).