24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]

C52H39N — CID 164819544

About 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]

24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane] (PubChem CID 164819544) has the molecular formula C52H39N and a molecular weight of 677.89 g/mol. Its IUPAC name is 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane].

Molecular Properties

• Compound Name: 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]
• PubChem CID: 164819544
• Molecular Formula: C52H39N
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.31
• IUPAC Name: 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]
• SMILES: c1ccc2c(c1)-c1ccc3c4ccc5ccccc5c4n(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3c1C21C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C52H39N/c1-4-12-40-33(9-1)19-22-45-46-24-23-44-43-15-7-8-16-48(43)52(36-26-31-25-32(28-36)29-37(52)27-31)49(44)51(46)53(50(40)45)38-20-17-34(18-21-38)47-30-35-10-2-3-11-39(35)41-13-5-6-14-42(41)47/h1-24,30-32,36-37H,25-29H2
• InChIKey: YQIHTNKKUZYEPC-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]?

The IUPAC name of 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane] (CID 164819544) is 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane].

What is the SMILES notation for 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]?

The canonical SMILES for 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane] is c1ccc2c(c1)-c1ccc3c4ccc5ccccc5c4n(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3c1C21C2CC3CC(C2)CC1C3.

What is the InChIKey of 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]?

The InChIKey is YQIHTNKKUZYEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N/c1-4-12-40-33(9-1)19-22-45-46-24-23-44-43-15-7-8-16-48(43)52(36-26-31-25-32(28-36)29-37(52)27-31)49(44)51(46)53(50(40)45)38-20-17-34(18-21-38)47-30-35-10-2-3-11-39(35)41-13-5-6-14-42(41)47/h1-24,30-32,36-37H,25-29H2.

What are the key properties of 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]?

24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane] has a molecular weight of 677.89 g/mol, XLogP of 13.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane] is sourced from PubChem (CID 164819544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).