5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene

C40H30 — CID 58470867

IUPAC5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
SMILESCCCc1c2cc3c(cc2c(CCC)c2c4cccc5cccc(c12)c54)c1cc2ccccc2c2cccc3c21
InChIInChI=1S/C40H30/c1-3-10-26-32-21-34-29-17-9-16-28-25-15-6-5-12-24(25)20-36(38(28)29)35(34)22-33(32)27(11-4-2)40-31-19-8-14-23-13-7-18-30(37(23)31)39(26)40/h5-9,12-22H,3-4,10-11H2,1-2H3
InChIKeyATGULTZYHAYYBR-UHFFFAOYSA-N
MW510.68 g/mol
LogP11.69
Rot. Bonds4

About 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene

5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene (PubChem CID 58470867) has the molecular formula C40H30 and a molecular weight of 510.68 g/mol. Its IUPAC name is 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene.

Molecular Properties

Compound Name5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
PubChem CID58470867
Molecular FormulaC40H30
Molecular Weight510.68 g/mol
Exact Mass510.23
IUPAC Name5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
SMILESCCCc1c2cc3c(cc2c(CCC)c2c4cccc5cccc(c12)c54)c1cc2ccccc2c2cccc3c21
InChIInChI=1S/C40H30/c1-3-10-26-32-21-34-29-17-9-16-28-25-15-6-5-12-24(25)20-36(38(28)29)35(34)22-33(32)27(11-4-2)40-31-19-8-14-23-13-7-18-30(37(23)31)39(26)40/h5-9,12-22H,3-4,10-11H2,1-2H3
InChIKeyATGULTZYHAYYBR-UHFFFAOYSA-N
XLogP11.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene with MolForge

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Related Compounds

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[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
5,17-dioctylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
CID 140650188
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
27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene
CID 164675262
1,2,3,4-tetrapropylanthracene
CID 15504630
butane;perylene
CID 159762170
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
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
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
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616

Frequently Asked Questions

What is the IUPAC name of 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene?
The IUPAC name of 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene (CID 58470867) is 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene.
What is the SMILES notation for 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene?
The canonical SMILES for 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene is CCCc1c2cc3c(cc2c(CCC)c2c4cccc5cccc(c12)c54)c1cc2ccccc2c2cccc3c21.
What is the InChIKey of 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene?
The InChIKey is ATGULTZYHAYYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30/c1-3-10-26-32-21-34-29-17-9-16-28-25-15-6-5-12-24(25)20-36(38(28)29)35(34)22-33(32)27(11-4-2)40-31-19-8-14-23-13-7-18-30(37(23)31)39(26)40/h5-9,12-22H,3-4,10-11H2,1-2H3.
What are the key properties of 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene?
5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene has a molecular weight of 510.68 g/mol, XLogP of 11.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene is sourced from PubChem (CID 58470867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).