22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C44H25N3S — CID 140918007

About 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 140918007) has the molecular formula C44H25N3S and a molecular weight of 632.80 g/mol. Its IUPAC name is 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
• PubChem CID: 140918007
• Molecular Formula: C44H25N3S
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.21
• IUPAC Name: 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7sc6c5cc43)nc3c4ccccc4c4ccccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C44H25N3S/c1-2-12-26(13-3-1)41-40-32-18-6-4-14-28(32)29-15-5-7-19-33(29)42(40)46-44(45-41)47-37-20-10-8-16-30(37)36-24-27-22-23-34-31-17-9-11-21-39(31)48-43(34)35(27)25-38(36)47/h1-25H/i1D,2D,3D,12D,13D
• InChIKey: RCOCPWGOVLCPNR-AYAICNHJSA-N
• XLogP: 12.22
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	12.22
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 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 140918007) is 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7sc6c5cc43)nc3c4ccccc4c4ccccc4c23)c([2H])c1[2H].

What is the InChIKey of 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The InChIKey is RCOCPWGOVLCPNR-AYAICNHJSA-N. The full InChI is InChI=1S/C44H25N3S/c1-2-12-26(13-3-1)41-40-32-18-6-4-14-28(32)29-15-5-7-19-33(29)42(40)46-44(45-41)47-37-20-10-8-16-30(37)36-24-27-22-23-34-31-17-9-11-21-39(31)48-43(34)35(27)25-38(36)47/h1-25H/i1D,2D,3D,12D,13D.

What are the key properties of 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 632.80 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 140918007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).