5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene

C45H30N2 — CID 144681350

IUPAC5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
SMILESC=C/C(=C\C(=C/C)n1c2ccccc2c2c3cccc4c5cccc6c7c(cc(c(cc21)c43)c56)[nH]c1ccccc17)c1ccccc1
InChIInChI=1S/C45H30N2/c1-3-27(28-14-6-5-7-15-28)24-29(4-2)47-40-23-11-9-17-33(40)45-35-21-13-19-31-30-18-12-20-34-42(30)36(37(43(31)35)26-41(45)47)25-39-44(34)32-16-8-10-22-38(32)46-39/h3-26,46H,1H2,2H3/b27-24+,29-4+
InChIKeyDTYBDGMVQPAYII-VFRDGZLGSA-N
MW598.75 g/mol
LogP12.61
Rot. Bonds4

About 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene

5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene (PubChem CID 144681350) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene.

Molecular Properties

Compound Name5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
PubChem CID144681350
Molecular FormulaC45H30N2
Molecular Weight598.75 g/mol
Exact Mass598.24
IUPAC Name5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
SMILESC=C/C(=C\C(=C/C)n1c2ccccc2c2c3cccc4c5cccc6c7c(cc(c(cc21)c43)c56)[nH]c1ccccc17)c1ccccc1
InChIInChI=1S/C45H30N2/c1-3-27(28-14-6-5-7-15-28)24-29(4-2)47-40-23-11-9-17-33(40)45-35-21-13-19-31-30-18-12-20-34-42(30)36(37(43(31)35)26-41(45)47)25-39-44(34)32-16-8-10-22-38(32)46-39/h3-26,46H,1H2,2H3/b27-24+,29-4+
InChIKeyDTYBDGMVQPAYII-VFRDGZLGSA-N
XLogP12.61
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The IUPAC name of 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene (CID 144681350) is 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene.
What is the SMILES notation for 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The canonical SMILES for 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene is C=C/C(=C\C(=C/C)n1c2ccccc2c2c3cccc4c5cccc6c7c(cc(c(cc21)c43)c56)[nH]c1ccccc17)c1ccccc1.
What is the InChIKey of 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The InChIKey is DTYBDGMVQPAYII-VFRDGZLGSA-N. The full InChI is InChI=1S/C45H30N2/c1-3-27(28-14-6-5-7-15-28)24-29(4-2)47-40-23-11-9-17-33(40)45-35-21-13-19-31-30-18-12-20-34-42(30)36(37(43(31)35)26-41(45)47)25-39-44(34)32-16-8-10-22-38(32)46-39/h3-26,46H,1H2,2H3/b27-24+,29-4+.
What are the key properties of 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene has a molecular weight of 598.75 g/mol, XLogP of 12.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-phenylhepta-2,4,6-trien-3-yl]-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene is sourced from PubChem (CID 144681350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).