22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene

C50H40N2 — CID 177086995

About 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene

22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene (PubChem CID 177086995) has the molecular formula C50H40N2 and a molecular weight of 668.88 g/mol. Its IUPAC name is 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene.

Molecular Properties

• Compound Name: 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
• PubChem CID: 177086995
• Molecular Formula: C50H40N2
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.32
• IUPAC Name: 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccc5ccc6ccccc6c5c4)c2ccc1n3-c1ccccc1
• InChI: InChI=1S/C50H40N2/c1-49(2)26-27-50(3,4)41-30-45-39(29-40(41)49)47-43(51(45)34-14-6-5-7-15-34)24-25-44-48(47)46-37-17-11-9-13-32(37)21-23-42(46)52(44)35-22-20-33-19-18-31-12-8-10-16-36(31)38(33)28-35/h5-25,28-30H,26-27H2,1-4H3
• InChIKey: ACXCVEKAINPVNL-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?

The IUPAC name of 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene (CID 177086995) is 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene.

What is the SMILES notation for 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?

The canonical SMILES for 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccc5ccc6ccccc6c5c4)c2ccc1n3-c1ccccc1.

What is the InChIKey of 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?

The InChIKey is ACXCVEKAINPVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2/c1-49(2)26-27-50(3,4)41-30-45-39(29-40(41)49)47-43(51(45)34-14-6-5-7-15-34)24-25-44-48(47)46-37-17-11-9-13-32(37)21-23-42(46)52(44)35-22-20-33-19-18-31-12-8-10-16-36(31)38(33)28-35/h5-25,28-30H,26-27H2,1-4H3.

What are the key properties of 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?

22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene has a molecular weight of 668.88 g/mol, XLogP of 13.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene is sourced from PubChem (CID 177086995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).