nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene

C35H20 — CID 21087841

IUPACnonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene
SMILESC1=Cc2c3ccccc3cc3c2c(c2c4cccc5c6ccccc6cc(c6cccc3c62)c54)C1
InChIInChI=1S/C35H20/c1-3-10-22-20(8-1)18-30-26-14-5-15-27-31-19-21-9-2-4-11-23(21)25-13-7-17-29(33(25)31)35(34(26)27)28-16-6-12-24(22)32(28)30/h1-16,18-19H,17H2
InChIKeyBDEYYQVASBXVRZ-UHFFFAOYSA-N
MW440.55 g/mol
LogP9.77
Rot. Bonds

About nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene

nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene (PubChem CID 21087841) has the molecular formula C35H20 and a molecular weight of 440.55 g/mol. Its IUPAC name is nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene.

Molecular Properties

Compound Namenonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene
PubChem CID21087841
Molecular FormulaC35H20
Molecular Weight440.55 g/mol
Exact Mass440.16
IUPAC Namenonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene
SMILESC1=Cc2c3ccccc3cc3c2c(c2c4cccc5c6ccccc6cc(c6cccc3c62)c54)C1
InChIInChI=1S/C35H20/c1-3-10-22-20(8-1)18-30-26-14-5-15-27-31-19-21-9-2-4-11-23(21)25-13-7-17-29(33(25)31)35(34(26)27)28-16-6-12-24(22)32(28)30/h1-16,18-19H,17H2
InChIKeyBDEYYQVASBXVRZ-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene with MolForge

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Related Compounds

undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
CID 101161805
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,13,15,17(22),20,23,25-tridecaene
CID 143133599
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene
CID 175301809
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732
nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene
CID 12054520
3-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642464
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
CID 87839224
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965

Frequently Asked Questions

What is the IUPAC name of nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene?
The IUPAC name of nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene (CID 21087841) is nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene.
What is the SMILES notation for nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene?
The canonical SMILES for nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene is C1=Cc2c3ccccc3cc3c2c(c2c4cccc5c6ccccc6cc(c6cccc3c62)c54)C1.
What is the InChIKey of nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene?
The InChIKey is BDEYYQVASBXVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20/c1-3-10-22-20(8-1)18-30-26-14-5-15-27-31-19-21-9-2-4-11-23(21)25-13-7-17-29(33(25)31)35(34(26)27)28-16-6-12-24(22)32(28)30/h1-16,18-19H,17H2.
What are the key properties of nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene?
nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene has a molecular weight of 440.55 g/mol, XLogP of 9.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-1(32),2,4,6(35),7,9,11,13,15(33),16,18,20,22,24,26,28(34),29-heptadecaene is sourced from PubChem (CID 21087841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).