3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene

C40H24 — CID 59642854

IUPAC3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
SMILESc1ccc(-c2ccccc2-c2c3ccccc3c3cccc4c5cccc6c7ccccc7cc(c2c34)c65)cc1
InChIInChI=1S/C40H24/c1-2-12-25(13-3-1)27-15-6-8-18-31(27)38-32-19-9-7-17-29(32)33-21-11-23-35-34-22-10-20-30-28-16-5-4-14-26(28)24-36(37(30)34)40(38)39(33)35/h1-24H
InChIKeyYIEHJIJYQVUXCU-UHFFFAOYSA-N
MW504.63 g/mol
LogP11.38
Rot. Bonds2

About 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene

3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene (PubChem CID 59642854) has the molecular formula C40H24 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene.

Molecular Properties

Compound Name3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
PubChem CID59642854
Molecular FormulaC40H24
Molecular Weight504.63 g/mol
Exact Mass504.19
IUPAC Name3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
SMILESc1ccc(-c2ccccc2-c2c3ccccc3c3cccc4c5cccc6c7ccccc7cc(c2c34)c65)cc1
InChIInChI=1S/C40H24/c1-2-12-25(13-3-1)27-15-6-8-18-31(27)38-32-19-9-7-17-29(32)33-21-11-23-35-34-22-10-20-30-28-16-5-4-14-26(28)24-36(37(30)34)40(38)39(33)35/h1-24H
InChIKeyYIEHJIJYQVUXCU-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 511.38
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 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene with MolForge

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Related Compounds

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
9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58050569
9-(3-phenanthren-9-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58151317
35-phenyl-28-(2-phenylphenyl)dodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.010,15.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9(18),10,12,14,16,19,22,25,27,29,31,33,35,37(41),38-henicosaene
CID 58927054
23-(2-phenylphenyl)-5-(3-phenylphenyl)undecacyclo[25.11.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.029,34.035,39]tetraconta-1(38),2,4(24),5,7(40),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31,33,35(39),36-icosaene
CID 123209791
30,37-diphenyl-19-(2-phenylphenyl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 154622164
3,10,19-triphenylnonacyclo[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(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470850
3,19-bis(2-phenylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene
CID 140785297
9-(5-phenylnaphthalen-2-yl)-20-(2-phenylphenyl)heptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 59642822
9-phenyl-14-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(39),20(37),21(31),22,24,26(38),27,29,32,34-icosaene
CID 59642416
19-phenyl-30,37-bis(2-phenylphenyl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 154622175
9-naphthalen-1-yl-24-(2-phenylphenyl)heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
CID 59642443

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene?
The IUPAC name of 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene (CID 59642854) is 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene.
What is the SMILES notation for 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene?
The canonical SMILES for 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene is c1ccc(-c2ccccc2-c2c3ccccc3c3cccc4c5cccc6c7ccccc7cc(c2c34)c65)cc1.
What is the InChIKey of 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene?
The InChIKey is YIEHJIJYQVUXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24/c1-2-12-25(13-3-1)27-15-6-8-18-31(27)38-32-19-9-7-17-29(32)33-21-11-23-35-34-22-10-20-30-28-16-5-4-14-26(28)24-36(37(30)34)40(38)39(33)35/h1-24H.
What are the key properties of 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene?
3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene has a molecular weight of 504.63 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylphenyl)heptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene is sourced from PubChem (CID 59642854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).